[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate

C23H34O4 — CID 74052489

IUPAC[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C1CCC=C(C)CCC2C(=CCC=C(C)C)C(OC)OC(OC(C)=O)C12
InChIInChI=1S/C23H34O4/c1-15(2)9-7-12-20-19-14-13-16(3)10-8-11-17(4)21(19)23(26-18(5)24)27-22(20)25-6/h9-10,12,19,21-23H,4,7-8,11,13-14H2,1-3,5-6H3
InChIKeyYWNFEGSZFPYUPC-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.47
Rot. Bonds4

About [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate

[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (PubChem CID 74052489) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
PubChem CID74052489
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C1CCC=C(C)CCC2C(=CCC=C(C)C)C(OC)OC(OC(C)=O)C12
InChIInChI=1S/C23H34O4/c1-15(2)9-7-12-20-19-14-13-16(3)10-8-11-17(4)21(19)23(26-18(5)24)27-22(20)25-6/h9-10,12,19,21-23H,4,7-8,11,13-14H2,1-3,5-6H3
InChIKeyYWNFEGSZFPYUPC-UHFFFAOYSA-N
XLogP5.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,5Z)-5-[(1R,3R,4aR,7E,11aS)-1,3-dimethoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene]-2-methylpent-3-en-2-ol
CID 177391030
(1S,3S,4Z,4aS,7E,9R,11aR)-1,3-dimethoxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-ol
CID 24851288
1-(6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl)-4-methylpent-3-en-1-one
CID 74076151
(2R,3aS,6Z,10Z,11aR)-2-[[(2R,3aS,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-yl]oxy]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan
CID 162961955
[(3aS,5S,9E,14S,15R,15aR)-5-hydroxy-10,14-dimethyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,12,13,14,15,15a-decahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
CID 10571579
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate
CID 23252104
[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 134735458
[(1S,4Z,9R,10R,11S)-11-formyl-4-methyl-8-methylidene-11-(4-methylpent-3-enyl)-10-bicyclo[7.2.0]undec-4-enyl] (Z)-3-piperidin-1-ylbut-2-enoate
CID 101422942
[1-[(1S,4aS,7E,11aR)-1-methoxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-2-(3,3-dimethyloxiran-2-yl)ethyl] acetate;1-[(1S,4S,5R,9S)-4-[(Z)-4-(3,3-dimethyloxiran-2-yl)-1-hydroxybut-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]ethanone
CID 158921090
[(E)-5-[(1R,4aS,7E,10R,11aR)-1-acetyloxy-10-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
CID 22832328
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The IUPAC name of [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (CID 74052489) is [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate.
What is the SMILES notation for [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The canonical SMILES for [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is C=C1CCC=C(C)CCC2C(=CCC=C(C)C)C(OC)OC(OC(C)=O)C12.
What is the InChIKey of [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The InChIKey is YWNFEGSZFPYUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-15(2)9-7-12-20-19-14-13-16(3)10-8-11-17(4)21(19)23(26-18(5)24)27-22(20)25-6/h9-10,12,19,21-23H,4,7-8,11,13-14H2,1-3,5-6H3.
What are the key properties of [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
[3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate has a molecular weight of 374.52 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 74052489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).