(1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione

C19H28O3 — CID 102029901

IUPAC(1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione
SMILESC/C1=C/CC(=O)C[C@@H](O)CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C19H28O3/c1-12-3-4-13(20)11-14(21)5-6-16-15(12)9-10-19(2)17(16)7-8-18(19)22/h3,14-17,21H,4-11H2,1-2H3/b12-3-/t14-,15+,16+,17-,19-/m0/s1
InChIKeyATZIUUZFLDWAPA-HPRXIOKDSA-N
MW304.43 g/mol
LogP3.45
Rot. Bonds

About (1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione

(1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione (PubChem CID 102029901) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione.

Molecular Properties

Compound Name(1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione
PubChem CID102029901
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione
SMILESC/C1=C/CC(=O)C[C@@H](O)CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C19H28O3/c1-12-3-4-13(20)11-14(21)5-6-16-15(12)9-10-19(2)17(16)7-8-18(19)22/h3,14-17,21H,4-11H2,1-2H3/b12-3-/t14-,15+,16+,17-,19-/m0/s1
InChIKeyATZIUUZFLDWAPA-HPRXIOKDSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.45
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,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione?
The IUPAC name of (1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione (CID 102029901) is (1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione.
What is the SMILES notation for (1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione?
The canonical SMILES for (1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione is C/C1=C/CC(=O)C[C@@H](O)CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of (1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione?
The InChIKey is ATZIUUZFLDWAPA-HPRXIOKDSA-N. The full InChI is InChI=1S/C19H28O3/c1-12-3-4-13(20)11-14(21)5-6-16-15(12)9-10-19(2)17(16)7-8-18(19)22/h3,14-17,21H,4-11H2,1-2H3/b12-3-/t14-,15+,16+,17-,19-/m0/s1.
What are the key properties of (1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione?
(1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione has a molecular weight of 304.43 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione is sourced from PubChem (CID 102029901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).