(1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione

C18H18O4 — CID 164680435

IUPAC(1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione
SMILESCc1ccc2c3c1C[C@@H]1[C@@H]4C[C@H](C)[C@@](CC2=O)(C(=O)O4)[C@]31O
InChIInChI=1S/C18H18O4/c1-8-3-4-10-13(19)7-17-9(2)5-14(22-16(17)20)12-6-11(8)15(10)18(12,17)21/h3-4,9,12,14,21H,5-7H2,1-2H3/t9-,12+,14-,17-,18+/m0/s1
InChIKeyXYVHBVVLSRNIAJ-RBIOVCBTSA-N
MW298.34 g/mol
LogP1.89
Rot. Bonds

About (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione

(1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione (PubChem CID 164680435) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione.

Molecular Properties

Compound Name(1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione
PubChem CID164680435
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione
SMILESCc1ccc2c3c1C[C@@H]1[C@@H]4C[C@H](C)[C@@](CC2=O)(C(=O)O4)[C@]31O
InChIInChI=1S/C18H18O4/c1-8-3-4-10-13(19)7-17-9(2)5-14(22-16(17)20)12-6-11(8)15(10)18(12,17)21/h3-4,9,12,14,21H,5-7H2,1-2H3/t9-,12+,14-,17-,18+/m0/s1
InChIKeyXYVHBVVLSRNIAJ-RBIOVCBTSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione with MolForge

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Related Compounds

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CID 10710239
(1R,11S,12R,13S,16R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
CID 162982080
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CID 134961874
(1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione
CID 155535652
(11R)-7-methyl-15-methylidene-10-trimethylsilyloxy-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-trien-14-one
CID 162417279
1-hydroxy-2,4-dimethyl-2,3-dihydroindene-1-carboxylic acid
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(2S)-2,7,8-trimethyl-2,3-dihydrochromen-4-one
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(1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one
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CID 58637005

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione?
The IUPAC name of (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione (CID 164680435) is (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione.
What is the SMILES notation for (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione?
The canonical SMILES for (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione is Cc1ccc2c3c1C[C@@H]1[C@@H]4C[C@H](C)[C@@](CC2=O)(C(=O)O4)[C@]31O.
What is the InChIKey of (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione?
The InChIKey is XYVHBVVLSRNIAJ-RBIOVCBTSA-N. The full InChI is InChI=1S/C18H18O4/c1-8-3-4-10-13(19)7-17-9(2)5-14(22-16(17)20)12-6-11(8)15(10)18(12,17)21/h3-4,9,12,14,21H,5-7H2,1-2H3/t9-,12+,14-,17-,18+/m0/s1.
What are the key properties of (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione?
(1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione has a molecular weight of 298.34 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione is sourced from PubChem (CID 164680435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).