1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone

C22H34O2 — CID 46837206

IUPAC1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H34O2/c1-14(23)18-8-9-19-17-7-5-15-4-6-16(24)10-12-21(15,2)20(17)11-13-22(18,19)3/h5,16-20,24H,4,6-13H2,1-3H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1
InChIKeyZXKKAGKIVMJTOF-BIBIXIOVSA-N
MW330.51 g/mol
LogP4.91
Rot. Bonds1

About 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone

1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone (PubChem CID 46837206) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone
PubChem CID46837206
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H34O2/c1-14(23)18-8-9-19-17-7-5-15-4-6-16(24)10-12-21(15,2)20(17)11-13-22(18,19)3/h5,16-20,24H,4,6-13H2,1-3H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1
InChIKeyZXKKAGKIVMJTOF-BIBIXIOVSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone (CID 46837206) is 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone?
The InChIKey is ZXKKAGKIVMJTOF-BIBIXIOVSA-N. The full InChI is InChI=1S/C22H34O2/c1-14(23)18-8-9-19-17-7-5-15-4-6-16(24)10-12-21(15,2)20(17)11-13-22(18,19)3/h5,16-20,24H,4,6-13H2,1-3H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1.
What are the key properties of 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone?
1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone has a molecular weight of 330.51 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-8-enyl]ethanone is sourced from PubChem (CID 46837206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).