3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid

C32H46O6 — CID 71436711

IUPAC3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
SMILESC=C(C)CCC(CC1(CC=C(C)C)C(=O)C2=C(OC(C)C(C)C2=O)C(C(CCC)CC(=O)O)=C1O)C(=C)C
InChIInChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h14,21-24,36H,2,6,10-13,15-17H2,1,3-5,7-9H3,(H,33,34)
InChIKeyKIJUYUSCTWDZNB-UHFFFAOYSA-N
MW526.71 g/mol
LogP7.43
Rot. Bonds13

About 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid

3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid (PubChem CID 71436711) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid.

Molecular Properties

Compound Name3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
PubChem CID71436711
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
SMILESC=C(C)CCC(CC1(CC=C(C)C)C(=O)C2=C(OC(C)C(C)C2=O)C(C(CCC)CC(=O)O)=C1O)C(=C)C
InChIInChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h14,21-24,36H,2,6,10-13,15-17H2,1,3-5,7-9H3,(H,33,34)
InChIKeyKIJUYUSCTWDZNB-UHFFFAOYSA-N
XLogP7.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic 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 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid?
The IUPAC name of 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid (CID 71436711) is 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid.
What is the SMILES notation for 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid?
The canonical SMILES for 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid is C=C(C)CCC(CC1(CC=C(C)C)C(=O)C2=C(OC(C)C(C)C2=O)C(C(CCC)CC(=O)O)=C1O)C(=C)C.
What is the InChIKey of 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid?
The InChIKey is KIJUYUSCTWDZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h14,21-24,36H,2,6,10-13,15-17H2,1,3-5,7-9H3,(H,33,34).
What are the key properties of 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid?
3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid has a molecular weight of 526.71 g/mol, XLogP of 7.43, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-6-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid is sourced from PubChem (CID 71436711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).