(1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

C19H24O6 — CID 163101016

IUPAC(1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1
InChIKeyBQOOPWCLYXZXSL-SNTJWBGVSA-N
MW348.40 g/mol
LogP1.25
Rot. Bonds1

About (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

(1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (PubChem CID 163101016) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
PubChem CID163101016
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1
InChIKeyBQOOPWCLYXZXSL-SNTJWBGVSA-N
XLogP1.25
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid with MolForge

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Related Compounds

(1R,2R,5R,6R,8R,9R,10S,11R)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 163188416
(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-4,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 163073559
methyl (1R,4S,5S,8S,9S)-11-methyl-6-methylidene-16-oxo-4,5-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 6431348
(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
(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
(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,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 25244370
(2R,5R,6R,8R,9S,10R,11S)-6-hydroxy-6-(hydroxymethyl)-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 46173150
(1R,2R,4R,7R,8S,9S,10S)-4-hydroxy-10-methyl-5-methylidene-11-oxo-12-oxapentacyclo[8.3.3.24,7.01,9.02,7]octadecane-8-carboxylic acid
CID 162848967
bis((1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid);dihydrate
CID 139073901
(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
3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14057245

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The IUPAC name of (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (CID 163101016) is (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The canonical SMILES for (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid is C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
The InChIKey is BQOOPWCLYXZXSL-SNTJWBGVSA-N. The full InChI is InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1.
What are the key properties of (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
(1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,8S,9S,10R,11S)-4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid is sourced from PubChem (CID 163101016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).