[(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate

C22H34O3 — CID 71508788

IUPAC[(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
SMILESC=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@@H](O)/C(C)=C\C/C=C(\C)CC1
InChIInChI=1S/C22H34O3/c1-16(2)21-12-9-17(3)7-6-8-18(4)22(24)14-11-20(10-13-21)15-25-19(5)23/h7-8,10,21-22,24H,1,6,9,11-15H2,2-5H3/b17-7+,18-8-,20-10+/t21-,22+/m0/s1
InChIKeyJOWROYCWHPPODS-BLTQDHEASA-N
MW346.51 g/mol
LogP5.28
Rot. Bonds3

About [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate

[(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate (PubChem CID 71508788) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
PubChem CID71508788
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
SMILESC=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@@H](O)/C(C)=C\C/C=C(\C)CC1
InChIInChI=1S/C22H34O3/c1-16(2)21-12-9-17(3)7-6-8-18(4)22(24)14-11-20(10-13-21)15-25-19(5)23/h7-8,10,21-22,24H,1,6,9,11-15H2,2-5H3/b17-7+,18-8-,20-10+/t21-,22+/m0/s1
InChIKeyJOWROYCWHPPODS-BLTQDHEASA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
The IUPAC name of [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate (CID 71508788) is [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate.
What is the SMILES notation for [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
The canonical SMILES for [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate is C=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@@H](O)/C(C)=C\C/C=C(\C)CC1.
What is the InChIKey of [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
The InChIKey is JOWROYCWHPPODS-BLTQDHEASA-N. The full InChI is InChI=1S/C22H34O3/c1-16(2)21-12-9-17(3)7-6-8-18(4)22(24)14-11-20(10-13-21)15-25-19(5)23/h7-8,10,21-22,24H,1,6,9,11-15H2,2-5H3/b17-7+,18-8-,20-10+/t21-,22+/m0/s1.
What are the key properties of [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate?
[(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate has a molecular weight of 346.51 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4S,7E,10Z,12R)-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate is sourced from PubChem (CID 71508788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).