[(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

C22H30O5 — CID 23424637

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC/C=C(/C)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C22H30O5/c1-13-8-6-9-14(2)12-17(25-16(4)23)18-15(3)21(24)26-19(18)20-22(5,27-20)11-7-10-13/h9-10,17-20H,3,6-8,11-12H2,1-2,4-5H3/b13-10+,14-9-/t17-,18+,19-,20?,22+/m0/s1
InChIKeyPTHKHRXTRBUUGO-KLSVRRHVSA-N
MW374.48 g/mol
LogP4.03
Rot. Bonds1

About [(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

[(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 (PubChem CID 23424637) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23424637
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC/C=C(/C)C[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C22H30O5/c1-13-8-6-9-14(2)12-17(25-16(4)23)18-15(3)21(24)26-19(18)20-22(5,27-20)11-7-10-13/h9-10,17-20H,3,6-8,11-12H2,1-2,4-5H3/b13-10+,14-9-/t17-,18+,19-,20?,22+/m0/s1
InChIKeyPTHKHRXTRBUUGO-KLSVRRHVSA-N
XLogP4.03
TPSA65.13 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 ≤ 54.03
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122
[(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
[(1R,2R,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163074241
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate
CID 163049960
[(1R,2S,4R,10S,14S,15R)-14-acetyloxy-4,12-dimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate
CID 171319333
[(1S,2S,4R,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 71964096
[(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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2C3O[C@]3(C)CC/C=C(\C)CC/C=C(/C)C[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is PTHKHRXTRBUUGO-KLSVRRHVSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-8-6-9-14(2)12-17(25-16(4)23)18-15(3)21(24)26-19(18)20-22(5,27-20)11-7-10-13/h9-10,17-20H,3,6-8,11-12H2,1-2,4-5H3/b13-10+,14-9-/t17-,18+,19-,20?,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 374.48 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23424637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).