(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

C19H22O6 — CID 98064465

IUPAC(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
SMILESC=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12+,13+,16-,17+,18+,19+/m0/s1
InChIKeyIXORZMNAPKEEDV-ZQGHCEKRSA-N
MW346.38 g/mol
LogP1.03
Rot. Bonds1

About (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

(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 (PubChem CID 98064465) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98064465
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(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
SMILESC=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIInChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12+,13+,16-,17+,18+,19+/m0/s1
InChIKeyIXORZMNAPKEEDV-ZQGHCEKRSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O.
What is the InChIKey of (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?
The InChIKey is IXORZMNAPKEEDV-ZQGHCEKRSA-N. The full InChI is InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12+,13+,16-,17+,18+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.38 g/mol, XLogP of 1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98064465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).