[(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate

C22H36O3 — CID 5326321

IUPAC[(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate
SMILESCC(=O)OC/C1=C\C[C@@H]2CC[C@](C)(O)[C@@H](CC/C(C)=C/CC1)C2(C)C
InChIInChI=1S/C22H36O3/c1-16-7-6-8-18(15-25-17(2)23)10-11-19-13-14-22(5,24)20(12-9-16)21(19,3)4/h7,10,19-20,24H,6,8-9,11-15H2,1-5H3/b16-7+,18-10-/t19-,20+,22+/m1/s1
InChIKeyONBYNDRDNDICPR-NHUDBVNLSA-N
MW348.53 g/mol
LogP5.19
Rot. Bonds2

About [(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate

[(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate (PubChem CID 5326321) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate.

Molecular Properties

Compound Name[(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate
PubChem CID5326321
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate
SMILESCC(=O)OC/C1=C\C[C@@H]2CC[C@](C)(O)[C@@H](CC/C(C)=C/CC1)C2(C)C
InChIInChI=1S/C22H36O3/c1-16-7-6-8-18(15-25-17(2)23)10-11-19-13-14-22(5,24)20(12-9-16)21(19,3)4/h7,10,19-20,24H,6,8-9,11-15H2,1-5H3/b16-7+,18-10-/t19-,20+,22+/m1/s1
InChIKeyONBYNDRDNDICPR-NHUDBVNLSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.19
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,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate?
The IUPAC name of [(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate (CID 5326321) is [(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate.
What is the SMILES notation for [(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate?
The canonical SMILES for [(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate is CC(=O)OC/C1=C\C[C@@H]2CC[C@](C)(O)[C@@H](CC/C(C)=C/CC1)C2(C)C.
What is the InChIKey of [(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate?
The InChIKey is ONBYNDRDNDICPR-NHUDBVNLSA-N. The full InChI is InChI=1S/C22H36O3/c1-16-7-6-8-18(15-25-17(2)23)10-11-19-13-14-22(5,24)20(12-9-16)21(19,3)4/h7,10,19-20,24H,6,8-9,11-15H2,1-5H3/b16-7+,18-10-/t19-,20+,22+/m1/s1.
What are the key properties of [(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate?
[(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate has a molecular weight of 348.53 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3Z,7E,11S,12S)-12-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,7-dienyl]methyl acetate is sourced from PubChem (CID 5326321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).