13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid

C19H22O6 — CID 12897222

IUPAC13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid
SMILESC=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O
InChIInChI=1S/C19H22O6/c1-8-6-18-7-19(8,24)4-3-10(18)9-5-11-14(20)17(2,16(23)25-11)12(9)13(18)15(21)22/h5,10-14,20,24H,1,3-4,6-7H2,2H3,(H,21,22)
InChIKeySLSYEBAZQRZQID-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.03
Rot. Bonds1

About 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid

13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid (PubChem CID 12897222) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid.

Molecular Properties

Compound Name13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid
PubChem CID12897222
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid
SMILESC=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O
InChIInChI=1S/C19H22O6/c1-8-6-18-7-19(8,24)4-3-10(18)9-5-11-14(20)17(2,16(23)25-11)12(9)13(18)15(21)22/h5,10-14,20,24H,1,3-4,6-7H2,2H3,(H,21,22)
InChIKeySLSYEBAZQRZQID-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid?
The IUPAC name of 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid (CID 12897222) is 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid.
What is the SMILES notation for 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid?
The canonical SMILES for 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid is C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O.
What is the InChIKey of 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid?
The InChIKey is SLSYEBAZQRZQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-8-6-18-7-19(8,24)4-3-10(18)9-5-11-14(20)17(2,16(23)25-11)12(9)13(18)15(21)22/h5,10-14,20,24H,1,3-4,6-7H2,2H3,(H,21,22).
What are the key properties of 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid?
13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-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 13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid is sourced from PubChem (CID 12897222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).