(1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione

C18H22O4 — CID 11001132

IUPAC(1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)C=C[C@]35O)[C@@H]1CCC2=O
InChIInChI=1S/C18H22O4/c1-16-7-5-12-10(11(16)2-3-14(16)20)4-9-18-15(22-18)13(19)6-8-17(12,18)21/h6,8,10-12,15,21H,2-5,7,9H2,1H3/t10-,11-,12-,15-,16-,17-,18-/m0/s1
InChIKeyTWKOITGXPNYPJO-PKWAZUJASA-N
MW302.37 g/mol
LogP1.80
Rot. Bonds

About (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione

(1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione (PubChem CID 11001132) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione.

Molecular Properties

Compound Name(1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione
PubChem CID11001132
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)C=C[C@]35O)[C@@H]1CCC2=O
InChIInChI=1S/C18H22O4/c1-16-7-5-12-10(11(16)2-3-14(16)20)4-9-18-15(22-18)13(19)6-8-17(12,18)21/h6,8,10-12,15,21H,2-5,7,9H2,1H3/t10-,11-,12-,15-,16-,17-,18-/m0/s1
InChIKeyTWKOITGXPNYPJO-PKWAZUJASA-N
XLogP1.80
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione?
The IUPAC name of (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione (CID 11001132) is (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione.
What is the SMILES notation for (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione?
The canonical SMILES for (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione is C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)C=C[C@]35O)[C@@H]1CCC2=O.
What is the InChIKey of (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione?
The InChIKey is TWKOITGXPNYPJO-PKWAZUJASA-N. The full InChI is InChI=1S/C18H22O4/c1-16-7-5-12-10(11(16)2-3-14(16)20)4-9-18-15(22-18)13(19)6-8-17(12,18)21/h6,8,10-12,15,21H,2-5,7,9H2,1H3/t10-,11-,12-,15-,16-,17-,18-/m0/s1.
What are the key properties of (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione?
(1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione has a molecular weight of 302.37 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S,11S,12S,16S)-2-hydroxy-16-methyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione is sourced from PubChem (CID 11001132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).