[(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

C22H36O3 — CID 10593890

IUPAC[(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
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C[C@@H](OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C22H36O3/c1-9-22(8)13-12-18(14-19(22)15(2)3)16(4)10-11-20(21(6,7)24)25-17(5)23/h9-10,18-20,24H,1-2,11-14H2,3-8H3/b16-10+/t18-,19+,20+,22-/m0/s1
InChIKeyNSAAWTDAMZJSEO-RMQVCNTQSA-N
MW348.53 g/mol
LogP5.21
Rot. Bonds7

About [(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

[(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 (PubChem CID 10593890) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10593890
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(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
SMILESC=C[C@@]1(C)CC[C@H](/C(C)=C/C[C@@H](OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C
InChIInChI=1S/C22H36O3/c1-9-22(8)13-12-18(14-19(22)15(2)3)16(4)10-11-20(21(6,7)24)25-17(5)23/h9-10,18-20,24H,1-2,11-14H2,3-8H3/b16-10+/t18-,19+,20+,22-/m0/s1
InChIKeyNSAAWTDAMZJSEO-RMQVCNTQSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(E,3R)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol
CID 15726505
[(Z,5R)-2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-5,6-dihydroxy-6-methylhept-2-enyl] acetate
CID 15726502
[(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
[(1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 101928775
[2-(4-Ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxypropyl] acetate
CID 69808432
6-(3-Isopropenyl-4-methyl-4-vinylcyclohexyl)-2-methyl-3-heptene-5,6-diol 5-acetate
CID 24838612
Acetic acid, 1-hydroxy-3,3-dimethyl-2-(3-methylbuta-1,3-dienyl)cyclohexylmethyl ester
CID 5363683
[(4E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
CID 163059973
6-(4-Ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhept-5-ene-2,3-diol
CID 178416716
[(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate
CID 15227487
(E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhept-5-ene-2,3-diol
CID 20847485
[(E,6R)-2-acetyloxy-6-[(4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate
CID 21773844

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@]1(C)CC[C@H](/C(C)=C/C[C@@H](OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C.
What is the InChIKey of [(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?
The InChIKey is NSAAWTDAMZJSEO-RMQVCNTQSA-N. The full InChI is InChI=1S/C22H36O3/c1-9-22(8)13-12-18(14-19(22)15(2)3)16(4)10-11-20(21(6,7)24)25-17(5)23/h9-10,18-20,24H,1-2,11-14H2,3-8H3/b16-10+/t18-,19+,20+,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 348.53 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10593890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).