[(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate

C24H34O5 — CID 163042812

IUPAC[(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate
SMILESC=C(C)[C@@H]1[C@@H](OC(C)=O)C[C@]2(C)[C@H](OC(C)=O)/C=C(/C)CC/C=C(/C)C(=O)C[C@@H]12
InChIInChI=1S/C24H34O5/c1-14(2)23-19-12-20(27)16(4)10-8-9-15(3)11-22(29-18(6)26)24(19,7)13-21(23)28-17(5)25/h10-11,19,21-23H,1,8-9,12-13H2,2-7H3/b15-11-,16-10-/t19-,21-,22+,23-,24-/m0/s1
InChIKeyDAZXNYZIFCXZQR-QCZKUKJQSA-N
MW402.53 g/mol
LogP4.71
Rot. Bonds3

About [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate

[(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate (PubChem CID 163042812) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate
PubChem CID163042812
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate
SMILESC=C(C)[C@@H]1[C@@H](OC(C)=O)C[C@]2(C)[C@H](OC(C)=O)/C=C(/C)CC/C=C(/C)C(=O)C[C@@H]12
InChIInChI=1S/C24H34O5/c1-14(2)23-19-12-20(27)16(4)10-8-9-15(3)11-22(29-18(6)26)24(19,7)13-21(23)28-17(5)25/h10-11,19,21-23H,1,8-9,12-13H2,2-7H3/b15-11-,16-10-/t19-,21-,22+,23-,24-/m0/s1
InChIKeyDAZXNYZIFCXZQR-QCZKUKJQSA-N
XLogP4.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate with MolForge

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Related Compounds

(1R,3aR,5Z,9Z,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-11-one
CID 177418332
(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 22525145
[(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
[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate
CID 23266000
[(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
[(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
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
(3R,3aS,8aR)-6,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,8-hexahydroazulen-5-one
CID 125181476

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate?
The IUPAC name of [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate (CID 163042812) is [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate.
What is the SMILES notation for [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate?
The canonical SMILES for [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate is C=C(C)[C@@H]1[C@@H](OC(C)=O)C[C@]2(C)[C@H](OC(C)=O)/C=C(/C)CC/C=C(/C)C(=O)C[C@@H]12.
What is the InChIKey of [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate?
The InChIKey is DAZXNYZIFCXZQR-QCZKUKJQSA-N. The full InChI is InChI=1S/C24H34O5/c1-14(2)23-19-12-20(27)16(4)10-8-9-15(3)11-22(29-18(6)26)24(19,7)13-21(23)28-17(5)25/h10-11,19,21-23H,1,8-9,12-13H2,2-7H3/b15-11-,16-10-/t19-,21-,22+,23-,24-/m0/s1.
What are the key properties of [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate?
[(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3aS,4R,5Z,9Z,12aS)-4-acetyloxy-3a,6,10-trimethyl-11-oxo-1-prop-1-en-2-yl-1,2,3,4,7,8,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate is sourced from PubChem (CID 163042812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).