[(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate

C22H34O3 — CID 164627455

IUPAC[(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/CCC(C)(O)/C=C/C/C(C)=C/C=C\1C(C)C
InChIInChI=1S/C22H34O3/c1-16(2)20-12-11-17(3)9-7-13-22(6,24)14-8-10-18(4)15-21(20)25-19(5)23/h7,10-13,16,21,24H,8-9,14-15H2,1-6H3/b13-7+,17-11+,18-10+,20-12-/t21-,22?/m0/s1
InChIKeyLDKSIJIDJWKQSA-XZIZHBNXSA-N
MW346.51 g/mol
LogP5.27
Rot. Bonds2

About [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate

[(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate (PubChem CID 164627455) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate
PubChem CID164627455
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C/CCC(C)(O)/C=C/C/C(C)=C/C=C\1C(C)C
InChIInChI=1S/C22H34O3/c1-16(2)20-12-11-17(3)9-7-13-22(6,24)14-8-10-18(4)15-21(20)25-19(5)23/h7,10-13,16,21,24H,8-9,14-15H2,1-6H3/b13-7+,17-11+,18-10+,20-12-/t21-,22?/m0/s1
InChIKeyLDKSIJIDJWKQSA-XZIZHBNXSA-N
XLogP5.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.27
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 [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate?
The IUPAC name of [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate (CID 164627455) is [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate.
What is the SMILES notation for [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate?
The canonical SMILES for [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate is CC(=O)O[C@H]1C/C(C)=C/CCC(C)(O)/C=C/C/C(C)=C/C=C\1C(C)C.
What is the InChIKey of [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate?
The InChIKey is LDKSIJIDJWKQSA-XZIZHBNXSA-N. The full InChI is InChI=1S/C22H34O3/c1-16(2)20-12-11-17(3)9-7-13-22(6,24)14-8-10-18(4)15-21(20)25-19(5)23/h7,10-13,16,21,24H,8-9,14-15H2,1-6H3/b13-7+,17-11+,18-10+,20-12-/t21-,22?/m0/s1.
What are the key properties of [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate?
[(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,4E,7E,12E)-9-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,7,12-tetraen-1-yl] acetate is sourced from PubChem (CID 164627455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).