(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione

C19H26O4 — CID 177467141

IUPAC(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OCC(C)C)[C@@H]12
InChIInChI=1S/C19H26O4/c1-11(2)10-22-18-16-14(5)19(21)23-15(16)9-12(3)7-6-8-13(4)17(18)20/h8-9,11,15-16,18H,5-7,10H2,1-4H3/b12-9+,13-8-/t15-,16-,18+/m0/s1
InChIKeySAOWIOVVJHKESK-BAPAZUQJSA-N
MW318.41 g/mol
LogP3.38
Rot. Bonds3

About (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione

(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione (PubChem CID 177467141) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione.

Molecular Properties

Compound Name(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione
PubChem CID177467141
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OCC(C)C)[C@@H]12
InChIInChI=1S/C19H26O4/c1-11(2)10-22-18-16-14(5)19(21)23-15(16)9-12(3)7-6-8-13(4)17(18)20/h8-9,11,15-16,18H,5-7,10H2,1-4H3/b12-9+,13-8-/t15-,16-,18+/m0/s1
InChIKeySAOWIOVVJHKESK-BAPAZUQJSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione with MolForge

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Related Compounds

5-hydroxy-10-methyl-3-methylidene-4-(2-methylpropoxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
CID 162905963
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151
[(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate
CID 6436290
[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 162863404
(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione
CID 101311664
[(3aR,4S,5R,6E,10E,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R)-2-methylbutanoate
CID 162984397
[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10716200
[(3aR,4S,5S,6E,10E,11aS)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162995801

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione?
The IUPAC name of (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione (CID 177467141) is (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione.
What is the SMILES notation for (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione?
The canonical SMILES for (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C(=O)[C@H](OCC(C)C)[C@@H]12.
What is the InChIKey of (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione?
The InChIKey is SAOWIOVVJHKESK-BAPAZUQJSA-N. The full InChI is InChI=1S/C19H26O4/c1-11(2)10-22-18-16-14(5)19(21)23-15(16)9-12(3)7-6-8-13(4)17(18)20/h8-9,11,15-16,18H,5-7,10H2,1-4H3/b12-9+,13-8-/t15-,16-,18+/m0/s1.
What are the key properties of (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione?
(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione has a molecular weight of 318.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione is sourced from PubChem (CID 177467141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).