[(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate

C20H30O4 — CID 91524510

IUPAC[(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC=C(C)CC[C@@H]2C(C=C1C)OC(=O)C2C
InChIInChI=1S/C20H30O4/c1-6-13(3)19(21)23-17-10-8-12(2)7-9-16-15(5)20(22)24-18(16)11-14(17)4/h8,11,13,15-18H,6-7,9-10H2,1-5H3/t13?,15?,16-,17?,18?/m0/s1
InChIKeyJMRFSMRCASRCOV-WUOHCBFZSA-N
MW334.46 g/mol
LogP4.20
Rot. Bonds3

About [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate

[(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate (PubChem CID 91524510) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate
PubChem CID91524510
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC=C(C)CC[C@@H]2C(C=C1C)OC(=O)C2C
InChIInChI=1S/C20H30O4/c1-6-13(3)19(21)23-17-10-8-12(2)7-9-16-15(5)20(22)24-18(16)11-14(17)4/h8,11,13,15-18H,6-7,9-10H2,1-5H3/t13?,15?,16-,17?,18?/m0/s1
InChIKeyJMRFSMRCASRCOV-WUOHCBFZSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate with MolForge

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Related Compounds

[(3aS,5R)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate
CID 91157353
[(3R,3aS,9S,11aR)-10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 162898463
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
CID 75111168
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-10-yl)methyl acetate
CID 162962385
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3S,3aS,6E,10Z,11aS)-10-(hydroxymethyl)-3,6-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163080327
[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 5319830
[(6E,10Z)-9-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 177418940
[(3S,3aS,5R,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
CID 163189636
[(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
CID 162918739

Frequently Asked Questions

What is the IUPAC name of [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate?
The IUPAC name of [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate (CID 91524510) is [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate.
What is the SMILES notation for [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate?
The canonical SMILES for [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC=C(C)CC[C@@H]2C(C=C1C)OC(=O)C2C.
What is the InChIKey of [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate?
The InChIKey is JMRFSMRCASRCOV-WUOHCBFZSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-13(3)19(21)23-17-10-8-12(2)7-9-16-15(5)20(22)24-18(16)11-14(17)4/h8,11,13,15-18H,6-7,9-10H2,1-5H3/t13?,15?,16-,17?,18?/m0/s1.
What are the key properties of [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate?
[(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate has a molecular weight of 334.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate is sourced from PubChem (CID 91524510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).