(1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one

C19H26O3 — CID 162652427

IUPAC(1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one
SMILESC[C@]12CC=CC[C@@H]1[C@@H](O)C[C@H]1[C@@H]3[C@@H]4O[C@@H]4C(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-4-3-5-12(18)13(20)9-10-11(18)6-8-19(2)14(10)15-16(22-15)17(19)21/h3-4,10-16,20H,5-9H2,1-2H3/t10-,11+,12-,13+,14-,15+,16+,18-,19+/m1/s1
InChIKeyQKMODQWJNBSWOJ-PDEAPGQSSA-N
MW302.41 g/mol
LogP2.72
Rot. Bonds

About (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one

(1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one (PubChem CID 162652427) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one.

Molecular Properties

Compound Name(1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one
PubChem CID162652427
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one
SMILESC[C@]12CC=CC[C@@H]1[C@@H](O)C[C@H]1[C@@H]3[C@@H]4O[C@@H]4C(=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-4-3-5-12(18)13(20)9-10-11(18)6-8-19(2)14(10)15-16(22-15)17(19)21/h3-4,10-16,20H,5-9H2,1-2H3/t10-,11+,12-,13+,14-,15+,16+,18-,19+/m1/s1
InChIKeyQKMODQWJNBSWOJ-PDEAPGQSSA-N
XLogP2.72
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one?
The IUPAC name of (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one (CID 162652427) is (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one.
What is the SMILES notation for (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one?
The canonical SMILES for (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one is C[C@]12CC=CC[C@@H]1[C@@H](O)C[C@H]1[C@@H]3[C@@H]4O[C@@H]4C(=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one?
The InChIKey is QKMODQWJNBSWOJ-PDEAPGQSSA-N. The full InChI is InChI=1S/C19H26O3/c1-18-7-4-3-5-12(18)13(20)9-10-11(18)6-8-19(2)14(10)15-16(22-15)17(19)21/h3-4,10-16,20H,5-9H2,1-2H3/t10-,11+,12-,13+,14-,15+,16+,18-,19+/m1/s1.
What are the key properties of (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one?
(1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one has a molecular weight of 302.41 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S,7S,10S,11R,16S,17S)-17-hydroxy-7,11-dimethyl-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-13-en-6-one is sourced from PubChem (CID 162652427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).