(1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid

C19H24O4 — CID 130471519

IUPAC(1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CCC2[C@@]12CC=C[C@](C)(CO1)C2C3C(=O)O
InChIInChI=1S/C19H24O4/c1-11-8-17-9-18(11,22)7-4-12(17)19-6-3-5-16(2,10-23-19)14(19)13(17)15(20)21/h3,5,12-14,22H,1,4,6-10H2,2H3,(H,20,21)/t12?,13?,14?,16-,17+,18+,19-/m1/s1
InChIKeyLLHSGURSERJYHA-IXDXLPDNSA-N
MW316.40 g/mol
LogP2.53
Rot. Bonds1

About (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid

(1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid (PubChem CID 130471519) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
PubChem CID130471519
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CCC2[C@@]12CC=C[C@](C)(CO1)C2C3C(=O)O
InChIInChI=1S/C19H24O4/c1-11-8-17-9-18(11,22)7-4-12(17)19-6-3-5-16(2,10-23-19)14(19)13(17)15(20)21/h3,5,12-14,22H,1,4,6-10H2,2H3,(H,20,21)/t12?,13?,14?,16-,17+,18+,19-/m1/s1
InChIKeyLLHSGURSERJYHA-IXDXLPDNSA-N
XLogP2.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
CID 5317584
(1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
CID 162849014
(2R,5S,8S,9S,10R,11R,12R)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 5317585
(1S,2S,3S,4R,8R,9S,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 163048065
(1R,5S,8S,9S,11S,12S)-5-hydroxy-11,12-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 10521516
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
CID 133123520
(1S,2R,5S,8S,9S,10S,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 11824123
(1R,2S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98183303
(5S,9S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 18528111
(1R,2S,5R,8R,9S,10R,11R,12R)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98064465
(1R,2R,5S,8S,9S,10S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 175723463
(2R,5R,9S,10S,11R,12S)-12-acetyloxy-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 50986315

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid?
The IUPAC name of (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid (CID 130471519) is (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid.
What is the SMILES notation for (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid?
The canonical SMILES for (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid is C=C1C[C@]23C[C@@]1(O)CCC2[C@@]12CC=C[C@](C)(CO1)C2C3C(=O)O.
What is the InChIKey of (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid?
The InChIKey is LLHSGURSERJYHA-IXDXLPDNSA-N. The full InChI is InChI=1S/C19H24O4/c1-11-8-17-9-18(11,22)7-4-12(17)19-6-3-5-16(2,10-23-19)14(19)13(17)15(20)21/h3,5,12-14,22H,1,4,6-10H2,2H3,(H,20,21)/t12?,13?,14?,16-,17+,18+,19-/m1/s1.
What are the key properties of (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid?
(1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid is sourced from PubChem (CID 130471519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).