[(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate

C22H35ClO3 — CID 71508825

IUPAC[(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
SMILESC=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@@H](O)[C@](C)(Cl)CC/C=C(\C)CC1
InChIInChI=1S/C22H35ClO3/c1-16(2)20-11-8-17(3)7-6-14-22(5,23)21(25)13-10-19(9-12-20)15-26-18(4)24/h7,9,20-21,25H,1,6,8,10-15H2,2-5H3/b17-7+,19-9+/t20-,21+,22+/m0/s1
InChIKeyPJOBIWGTOLOXCA-ZRWNGRASSA-N
MW382.97 g/mol
LogP5.72
Rot. Bonds3

About [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate

[(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate (PubChem CID 71508825) has the molecular formula C22H35ClO3 and a molecular weight of 382.97 g/mol. Its IUPAC name is [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
PubChem CID71508825
Molecular FormulaC22H35ClO3
Molecular Weight382.97 g/mol
Exact Mass382.23
IUPAC Name[(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
SMILESC=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@@H](O)[C@](C)(Cl)CC/C=C(\C)CC1
InChIInChI=1S/C22H35ClO3/c1-16(2)20-11-8-17(3)7-6-14-22(5,23)21(25)13-10-19(9-12-20)15-26-18(4)24/h7,9,20-21,25H,1,6,8,10-15H2,2-5H3/b17-7+,19-9+/t20-,21+,22+/m0/s1
InChIKeyPJOBIWGTOLOXCA-ZRWNGRASSA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.97
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
The IUPAC name of [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate (CID 71508825) is [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate.
What is the SMILES notation for [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
The canonical SMILES for [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate is C=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@@H](O)[C@](C)(Cl)CC/C=C(\C)CC1.
What is the InChIKey of [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
The InChIKey is PJOBIWGTOLOXCA-ZRWNGRASSA-N. The full InChI is InChI=1S/C22H35ClO3/c1-16(2)20-11-8-17(3)7-6-14-22(5,23)21(25)13-10-19(9-12-20)15-26-18(4)24/h7,9,20-21,25H,1,6,8,10-15H2,2-5H3/b17-7+,19-9+/t20-,21+,22+/m0/s1.
What are the key properties of [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate?
[(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate has a molecular weight of 382.97 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4S,7E,11R,12R)-11-chloro-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate is sourced from PubChem (CID 71508825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).