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

C32H46O6 — CID 71436710

IUPAC3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
SMILESC=C(C)C1CC(CC2(CC=C(C)C)C(=O)C3=C(OC(C)C(C)C3=O)C(C(CCC)CC(=O)O)=C2O)C1(C)C
InChIInChI=1S/C32H46O6/c1-10-11-21(14-24(33)34)25-28-26(27(35)19(6)20(7)38-28)30(37)32(29(25)36,13-12-17(2)3)16-22-15-23(18(4)5)31(22,8)9/h12,19-23,36H,4,10-11,13-16H2,1-3,5-9H3,(H,33,34)
InChIKeyWBNWUENFSUKWIT-UHFFFAOYSA-N
MW526.71 g/mol
LogP7.12
Rot. Bonds10

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

3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid (PubChem CID 71436710) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid.

Molecular Properties

Compound Name3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
PubChem CID71436710
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
SMILESC=C(C)C1CC(CC2(CC=C(C)C)C(=O)C3=C(OC(C)C(C)C3=O)C(C(CCC)CC(=O)O)=C2O)C1(C)C
InChIInChI=1S/C32H46O6/c1-10-11-21(14-24(33)34)25-28-26(27(35)19(6)20(7)38-28)30(37)32(29(25)36,13-12-17(2)3)16-22-15-23(18(4)5)31(22,8)9/h12,19-23,36H,4,10-11,13-16H2,1-3,5-9H3,(H,33,34)
InChIKeyWBNWUENFSUKWIT-UHFFFAOYSA-N
XLogP7.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid?
The IUPAC name of 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid (CID 71436710) is 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid.
What is the SMILES notation for 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid?
The canonical SMILES for 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid is C=C(C)C1CC(CC2(CC=C(C)C)C(=O)C3=C(OC(C)C(C)C3=O)C(C(CCC)CC(=O)O)=C2O)C1(C)C.
What is the InChIKey of 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid?
The InChIKey is WBNWUENFSUKWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6/c1-10-11-21(14-24(33)34)25-28-26(27(35)19(6)20(7)38-28)30(37)32(29(25)36,13-12-17(2)3)16-22-15-23(18(4)5)31(22,8)9/h12,19-23,36H,4,10-11,13-16H2,1-3,5-9H3,(H,33,34).
What are the key properties of 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid?
3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid has a molecular weight of 526.71 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-7-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid is sourced from PubChem (CID 71436710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).