(1R,2R,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

C19H24O6 — CID 14160516

IUPAC(1R,2R,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18-,19-/m1/s1
InChIKeyVSDJZJDZDIIVFU-JDZLQZPASA-N
MW348.40 g/mol
LogP1.25
Rot. Bonds1

About (1R,2R,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

(1R,2R,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (PubChem CID 14160516) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1R,2R,5S,7S,8R,9S,10R,11R)-5,7-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,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
PubChem CID14160516
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1R,2R,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILESC=C1[C@@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18-,19-/m1/s1
InChIKeyVSDJZJDZDIIVFU-JDZLQZPASA-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,5S,7S,8R,9S,10R,11R)-5,7-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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7S,8R,9S,10R,11R)-5,7-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,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid (CID 14160516) is (1R,2R,5S,7S,8R,9S,10R,11R)-5,7-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,5S,7S,8R,9S,10R,11R)-5,7-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,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid is C=C1[C@@H](O)[C@]23C[C@@]1(O)CC[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,5S,7S,8R,9S,10R,11R)-5,7-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 VSDJZJDZDIIVFU-JDZLQZPASA-N. The full InChI is InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)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,5S,7S,8R,9S,10R,11R)-5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid?
(1R,2R,5S,7S,8R,9S,10R,11R)-5,7-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,5S,7S,8R,9S,10R,11R)-5,7-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 14160516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).