4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid

C19H22O6 — CID 162857752

IUPAC4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid
SMILESC=C1CC23CC1C(O)C=C2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)O
InChIInChI=1S/C19H22O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h5,9-10,12-14,20-21H,1,3-4,6-7H2,2H3,(H,22,23)
InChIKeyXJWKDMIRNBQMEZ-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.03
Rot. Bonds1

About 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid

4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid (PubChem CID 162857752) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid.

Molecular Properties

Compound Name4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid
PubChem CID162857752
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid
SMILESC=C1CC23CC1C(O)C=C2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)O
InChIInChI=1S/C19H22O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h5,9-10,12-14,20-21H,1,3-4,6-7H2,2H3,(H,22,23)
InChIKeyXJWKDMIRNBQMEZ-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 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid?
The IUPAC name of 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid (CID 162857752) is 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid.
What is the SMILES notation for 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid?
The canonical SMILES for 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid is C=C1CC23CC1C(O)C=C2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)O.
What is the InChIKey of 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid?
The InChIKey is XJWKDMIRNBQMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h5,9-10,12-14,20-21H,1,3-4,6-7H2,2H3,(H,22,23).
What are the key properties of 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid?
4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-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 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid is sourced from PubChem (CID 162857752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).