[(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate

C24H38O5 — CID 15726504

IUPAC[(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate
SMILESC=C[C@@]1(C)CC[C@H](/C(=C/C[C@@H](OC(C)=O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C
InChIInChI=1S/C24H38O5/c1-9-24(8)13-12-19(14-21(24)16(2)3)20(15-28-17(4)25)10-11-22(23(6,7)27)29-18(5)26/h9-10,19,21-22,27H,1-2,11-15H2,3-8H3/b20-10+/t19-,21+,22+,24-/m0/s1
InChIKeyFUFQAOKYRMAMKF-PLGPZNCDSA-N
MW406.56 g/mol
LogP4.75
Rot. Bonds9

About [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate

[(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate (PubChem CID 15726504) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate.

Molecular Properties

Compound Name[(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate
PubChem CID15726504
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate
SMILESC=C[C@@]1(C)CC[C@H](/C(=C/C[C@@H](OC(C)=O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C
InChIInChI=1S/C24H38O5/c1-9-24(8)13-12-19(14-21(24)16(2)3)20(15-28-17(4)25)10-11-22(23(6,7)27)29-18(5)26/h9-10,19,21-22,27H,1-2,11-15H2,3-8H3/b20-10+/t19-,21+,22+,24-/m0/s1
InChIKeyFUFQAOKYRMAMKF-PLGPZNCDSA-N
XLogP4.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] 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

Crispane
CID 131752434
Lobatriene
CID 639731
[1-Acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate
CID 23757094
2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-yl acetate
CID 10569626
[(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhept-5-en-3-yl] acetate
CID 10593890
3-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-7,7-dimethyl-5,6-dihydro-2H-oxepin-6-ol
CID 21604165
Vitetrifolin D
CID 11015016
(6b,7b,13R)-6,7-Diacetoxy-8,14-labdadiene-13-ol
CID 18008143
[(E)-5-[(3S,4S,4aS,8aS)-3,4-diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 24853963
Lobatrienolide
CID 11012596
Vitetrifolin E
CID 11143042
Vitetrifolin F
CID 11222285

Frequently Asked Questions

What is the IUPAC name of [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate?
The IUPAC name of [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate (CID 15726504) is [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate.
What is the SMILES notation for [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate?
The canonical SMILES for [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate is C=C[C@@]1(C)CC[C@H](/C(=C/C[C@@H](OC(C)=O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C.
What is the InChIKey of [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate?
The InChIKey is FUFQAOKYRMAMKF-PLGPZNCDSA-N. The full InChI is InChI=1S/C24H38O5/c1-9-24(8)13-12-19(14-21(24)16(2)3)20(15-28-17(4)25)10-11-22(23(6,7)27)29-18(5)26/h9-10,19,21-22,27H,1-2,11-15H2,3-8H3/b20-10+/t19-,21+,22+,24-/m0/s1.
What are the key properties of [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate?
[(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate has a molecular weight of 406.56 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,5R)-5-acetyloxy-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhept-2-enyl] acetate is sourced from PubChem (CID 15726504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).