2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid

C31H44O6 — CID 173274823

IUPAC2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid
SMILESC=C1C2CC3C(C(C)C)C(C(=CC=CC)C(=O)O)CC3(C)CC2C(C)=CCC2C(C)OC(=O)C(O)C12O
InChIInChI=1S/C31H44O6/c1-8-9-10-20(28(33)34)23-15-30(7)14-22-17(4)11-12-24-19(6)37-29(35)27(32)31(24,36)18(5)21(22)13-25(30)26(23)16(2)3/h8-11,16,19,21-27,32,36H,5,12-15H2,1-4,6-7H3,(H,33,34)
InChIKeyMROJCJFKUJJVLJ-UHFFFAOYSA-N
MW512.69 g/mol
LogP5.07
Rot. Bonds4

About 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid

2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid (PubChem CID 173274823) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid
PubChem CID173274823
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid
SMILESC=C1C2CC3C(C(C)C)C(C(=CC=CC)C(=O)O)CC3(C)CC2C(C)=CCC2C(C)OC(=O)C(O)C12O
InChIInChI=1S/C31H44O6/c1-8-9-10-20(28(33)34)23-15-30(7)14-22-17(4)11-12-24-19(6)37-29(35)27(32)31(24,36)18(5)21(22)13-25(30)26(23)16(2)3/h8-11,16,19,21-27,32,36H,5,12-15H2,1-4,6-7H3,(H,33,34)
InChIKeyMROJCJFKUJJVLJ-UHFFFAOYSA-N
XLogP5.07
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid?
The IUPAC name of 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid (CID 173274823) is 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid.
What is the SMILES notation for 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid?
The canonical SMILES for 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid is C=C1C2CC3C(C(C)C)C(C(=CC=CC)C(=O)O)CC3(C)CC2C(C)=CCC2C(C)OC(=O)C(O)C12O.
What is the InChIKey of 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid?
The InChIKey is MROJCJFKUJJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6/c1-8-9-10-20(28(33)34)23-15-30(7)14-22-17(4)11-12-24-19(6)37-29(35)27(32)31(24,36)18(5)21(22)13-25(30)26(23)16(2)3/h8-11,16,19,21-27,32,36H,5,12-15H2,1-4,6-7H3,(H,33,34).
What are the key properties of 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid?
2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid has a molecular weight of 512.69 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-5-oxo-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-en-16-yl)hexa-2,4-dienoic acid is sourced from PubChem (CID 173274823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).