(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one

C120H212O12 — CID 158087111

IUPAC(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCCCCCCCC1(C)C=C2OC(=O)C(C)C2CC1.CCCCCCCC1(C)CCC2=C(C)C(=O)OC2C1.CCCCCCCC1(C)CCC2C(C)CC(=O)OC2C1.CCCCCCCC1(C)CCC2C(C)COC2C1.CCCCCCCC1(C)CCC2C(C1)OC(=O)C2C.CCCCCCCC1(C)CC[C@@H]2C(C1)OC(=O)C2C.CCCCCCCC1(C)CC[C@H]2C(C)COC2C1
InChIInChI=1S/C18H32O2.2C17H30O2.2C17H28O2.2C17H32O/c1-4-5-6-7-8-10-18(3)11-9-15-14(2)12-17(19)20-16(15)13-18;4*1-4-5-6-7-8-10-17(3)11-9-14-13(2)16(18)19-15(14)12-17;2*1-4-5-6-7-8-10-17(3)11-9-15-14(2)13-18-16(15)12-17/h14-16H,4-13H2,1-3H3;2*13-15H,4-12H2,1-3H3;15H,4-12H2,1-3H3;12-14H,4-11H2,1-3H3;2*14-16H,4-13H2,1-3H3/t;13?,14-,15?,17?;;;;14?,15-,16?,17?;/m.0...0./s1
InChIKeyFNQKRICTHVSROX-KDRKMWANSA-N
MW1847.00 g/mol
LogP34.53
Rot. Bonds42

About (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one

(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 158087111) has the molecular formula C120H212O12 and a molecular weight of 1847.00 g/mol. Its IUPAC name is (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID158087111
Molecular FormulaC120H212O12
Molecular Weight1847.00 g/mol
Exact Mass1845.60
IUPAC Name(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
SMILESCCCCCCCC1(C)C=C2OC(=O)C(C)C2CC1.CCCCCCCC1(C)CCC2=C(C)C(=O)OC2C1.CCCCCCCC1(C)CCC2C(C)CC(=O)OC2C1.CCCCCCCC1(C)CCC2C(C)COC2C1.CCCCCCCC1(C)CCC2C(C1)OC(=O)C2C.CCCCCCCC1(C)CC[C@@H]2C(C1)OC(=O)C2C.CCCCCCCC1(C)CC[C@H]2C(C)COC2C1
InChIInChI=1S/C18H32O2.2C17H30O2.2C17H28O2.2C17H32O/c1-4-5-6-7-8-10-18(3)11-9-15-14(2)12-17(19)20-16(15)13-18;4*1-4-5-6-7-8-10-17(3)11-9-14-13(2)16(18)19-15(14)12-17;2*1-4-5-6-7-8-10-17(3)11-9-15-14(2)13-18-16(15)12-17/h14-16H,4-13H2,1-3H3;2*13-15H,4-12H2,1-3H3;15H,4-12H2,1-3H3;12-14H,4-11H2,1-3H3;2*14-16H,4-13H2,1-3H3/t;13?,14-,15?,17?;;;;14?,15-,16?,17?;/m.0...0./s1
InChIKeyFNQKRICTHVSROX-KDRKMWANSA-N
XLogP34.53
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001847.00
LogP ≤ 534.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one with MolForge

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Related Compounds

7-hexyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
CID 146185964
(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 156623899
(3S,3aS)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
CID 156623896
7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
CID 146182288
6-but-3-ynyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
CID 146182266
6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
CID 146185914
6-(1,2-dihydroxyethyl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 146182262
(3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
CID 146185928
3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione
CID 163113077
6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 85264591
8-methoxy-3,8,12-trimethyl-4,14-dioxatricyclo[9.3.0.03,5]tetradec-11-en-13-one
CID 162925443
(4aR,5R,6R,8aR,9aS)-6-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 10911943

Frequently Asked Questions

What is the IUPAC name of (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one (CID 158087111) is (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one is CCCCCCCC1(C)C=C2OC(=O)C(C)C2CC1.CCCCCCCC1(C)CCC2=C(C)C(=O)OC2C1.CCCCCCCC1(C)CCC2C(C)CC(=O)OC2C1.CCCCCCCC1(C)CCC2C(C)COC2C1.CCCCCCCC1(C)CCC2C(C1)OC(=O)C2C.CCCCCCCC1(C)CC[C@@H]2C(C1)OC(=O)C2C.CCCCCCCC1(C)CC[C@H]2C(C)COC2C1.
What is the InChIKey of (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is FNQKRICTHVSROX-KDRKMWANSA-N. The full InChI is InChI=1S/C18H32O2.2C17H30O2.2C17H28O2.2C17H32O/c1-4-5-6-7-8-10-18(3)11-9-15-14(2)12-17(19)20-16(15)13-18;4*1-4-5-6-7-8-10-17(3)11-9-14-13(2)16(18)19-15(14)12-17;2*1-4-5-6-7-8-10-17(3)11-9-15-14(2)13-18-16(15)12-17/h14-16H,4-13H2,1-3H3;2*13-15H,4-12H2,1-3H3;15H,4-12H2,1-3H3;12-14H,4-11H2,1-3H3;2*14-16H,4-13H2,1-3H3/t;13?,14-,15?,17?;;;;14?,15-,16?,17?;/m.0...0./s1.
What are the key properties of (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?
(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 1847.00 g/mol, XLogP of 34.53, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;(3aS)-6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran;6-heptyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one;7-heptyl-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one;6-heptyl-3,6-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one;6-heptyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 158087111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).