(1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

C19H22O6 — CID 14605557

IUPAC(1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
SMILESC=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C19H22O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h5-6,9-14,20-21H,1,3-4,7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1
InChIKeyZKSDYVWXHSIQFM-ZUJRJSPDSA-N
MW346.38 g/mol
LogP0.88
Rot. Bonds1

About (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

(1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid (PubChem CID 14605557) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
PubChem CID14605557
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
SMILESC=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C19H22O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h5-6,9-14,20-21H,1,3-4,7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1
InChIKeyZKSDYVWXHSIQFM-ZUJRJSPDSA-N
XLogP0.88
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
The IUPAC name of (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-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 14605557) is (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid.
What is the SMILES notation for (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
The canonical SMILES for (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid is C=C1[C@@H]2CC[C@H]3[C@@]45C=C[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O.
What is the InChIKey of (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
The InChIKey is ZKSDYVWXHSIQFM-ZUJRJSPDSA-N. The full InChI is InChI=1S/C19H22O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h5-6,9-14,20-21H,1,3-4,7H2,2H3,(H,22,23)/t9-,10-,11+,12-,13-,14-,17-,18-,19-/m1/s1.
What are the key properties of (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid?
(1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,7R,8R,9S,10R,11S,12S)-7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid is sourced from PubChem (CID 14605557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).