[(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate

C22H30O5 — CID 163114961

IUPAC[(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@H]2C(=O)[C@@H](C)CC/C=C(\C)CC/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C22H30O5/c1-13-8-6-10-14(2)12-18(26-17(5)23)19-16(4)22(25)27-21(19)20(24)15(3)11-7-9-13/h9-10,15,18-19,21H,4,6-8,11-12H2,1-3,5H3/b13-9+,14-10+/t15-,18+,19+,21+/m0/s1
InChIKeyWNHZRLIAMLEDBY-HMUJESDBSA-N
MW374.48 g/mol
LogP4.08
Rot. Bonds1

About [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate

[(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate (PubChem CID 163114961) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate
PubChem CID163114961
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@H]2C(=O)[C@@H](C)CC/C=C(\C)CC/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C22H30O5/c1-13-8-6-10-14(2)12-18(26-17(5)23)19-16(4)22(25)27-21(19)20(24)15(3)11-7-9-13/h9-10,15,18-19,21H,4,6-8,11-12H2,1-3,5H3/b13-9+,14-10+/t15-,18+,19+,21+/m0/s1
InChIKeyWNHZRLIAMLEDBY-HMUJESDBSA-N
XLogP4.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate with MolForge

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Related Compounds

[(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
[(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,4R,6Z,10Z,12R,14Z,15aR)-4-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
CID 6439015
[(1S,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 23424637
[(3aR,4R,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881718
[(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate
CID 16723567
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
[(3aR,4R,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163049185
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate?
The IUPAC name of [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate (CID 163114961) is [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate.
What is the SMILES notation for [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate?
The canonical SMILES for [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate is C=C1C(=O)O[C@H]2C(=O)[C@@H](C)CC/C=C(\C)CC/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate?
The InChIKey is WNHZRLIAMLEDBY-HMUJESDBSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-8-6-10-14(2)12-18(26-17(5)23)19-16(4)22(25)27-21(19)20(24)15(3)11-7-9-13/h9-10,15,18-19,21H,4,6-8,11-12H2,1-3,5H3/b13-9+,14-10+/t15-,18+,19+,21+/m0/s1.
What are the key properties of [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate?
[(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6E,10E,14S,15aR)-6,10,14-trimethyl-3-methylidene-2,15-dioxo-4,5,8,9,12,13,14,15a-octahydro-3aH-cyclotetradeca[b]furan-4-yl] acetate is sourced from PubChem (CID 163114961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).