[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate

C22H30O4 — CID 46930774

IUPAC[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C22H30O4/c1-14-8-6-10-15(2)12-21-19(17(4)22(24)26-21)13-20(25-18(5)23)16(3)11-7-9-14/h8,11-12,19-21H,4,6-7,9-10,13H2,1-3,5H3/b14-8+,15-12+,16-11+/t19-,20-,21-/m0/s1
InChIKeyXCKMFLVWQFOPHR-BDSHZVJHSA-N
MW358.48 g/mol
LogP4.82
Rot. Bonds1

About [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate

[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate (PubChem CID 46930774) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate
PubChem CID46930774
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C22H30O4/c1-14-8-6-10-15(2)12-21-19(17(4)22(24)26-21)13-20(25-18(5)23)16(3)11-7-9-14/h8,11-12,19-21H,4,6-7,9-10,13H2,1-3,5H3/b14-8+,15-12+,16-11+/t19-,20-,21-/m0/s1
InChIKeyXCKMFLVWQFOPHR-BDSHZVJHSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.82
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,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate with MolForge

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Related Compounds

(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) acetate
CID 73189398
[(3aS,5S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] propanoate
CID 14286996
(3aS,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163030324
[(3aR,5S,6E,10Z,11aR)-5-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
CID 163085750
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
[(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
[(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
[(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
[(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
(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate?
The IUPAC name of [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate (CID 46930774) is [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate.
What is the SMILES notation for [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate?
The canonical SMILES for [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate?
The InChIKey is XCKMFLVWQFOPHR-BDSHZVJHSA-N. The full InChI is InChI=1S/C22H30O4/c1-14-8-6-10-15(2)12-21-19(17(4)22(24)26-21)13-20(25-18(5)23)16(3)11-7-9-14/h8,11-12,19-21H,4,6-7,9-10,13H2,1-3,5H3/b14-8+,15-12+,16-11+/t19-,20-,21-/m0/s1.
What are the key properties of [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate?
[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate is sourced from PubChem (CID 46930774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).