(3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

C15H20O3 — CID 162914558

IUPAC(3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2CC3=CC[C@H](O)[C@H](C)[C@@]3(C)C[C@H]12
InChIInChI=1S/C15H20O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h4,9,11-13,16H,1,5-7H2,2-3H3/t9-,11+,12-,13+,15+/m0/s1
InChIKeyBORFRTQGUUOAMV-PLNRXTSHSA-N
MW248.32 g/mol
LogP2.21
Rot. Bonds

About (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

(3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one (PubChem CID 162914558) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID162914558
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2CC3=CC[C@H](O)[C@H](C)[C@@]3(C)C[C@H]12
InChIInChI=1S/C15H20O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h4,9,11-13,16H,1,5-7H2,2-3H3/t9-,11+,12-,13+,15+/m0/s1
InChIKeyBORFRTQGUUOAMV-PLNRXTSHSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3aS,5S,5aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 148825887
14-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradec-11-en-5-one
CID 14488519
(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 163189296
(3aR,5E,7R,9E,11aS)-7-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162979839
(3aR,5S,5aS,8aR,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 24893981
(3aS,5R,8aR,9aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 135022024
(3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione
CID 162900926
(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 155512945
4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-13-one
CID 123341921
(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 162889809
(1S,3R,7R,9S,10S,12S,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 163189112
8-hydroxy-5,8-dimethyl-1-methylidene-4,5,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 14021501

Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one (CID 162914558) is (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one is C=C1C(=O)O[C@@H]2CC3=CC[C@H](O)[C@H](C)[C@@]3(C)C[C@H]12.
What is the InChIKey of (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The InChIKey is BORFRTQGUUOAMV-PLNRXTSHSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h4,9,11-13,16H,1,5-7H2,2-3H3/t9-,11+,12-,13+,15+/m0/s1.
What are the key properties of (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
(3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,5R,6S,9aR)-6-hydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 162914558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).