(6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one

C35H44O8 — CID 162886025

IUPAC(6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)c1c(O)c(CC2=C(O)[C@@](C)(CC=C(C)CCC=C(C)C)C(=O)C(C(C)=O)=C2O)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C35H44O8/c1-9-11-25(37)27-29(39)23(28(38)22-15-16-34(6,7)43-31(22)27)18-24-30(40)26(21(5)36)33(42)35(8,32(24)41)17-14-20(4)13-10-12-19(2)3/h12,14-16,38-41H,9-11,13,17-18H2,1-8H3/t35-/m1/s1
InChIKeyJIVKKEDXPAIJAA-PGUFJCEWSA-N
MW592.73 g/mol
LogP7.69
Rot. Bonds11

About (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one

(6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one (PubChem CID 162886025) has the molecular formula C35H44O8 and a molecular weight of 592.73 g/mol. Its IUPAC name is (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
PubChem CID162886025
Molecular FormulaC35H44O8
Molecular Weight592.73 g/mol
Exact Mass592.30
IUPAC Name(6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)c1c(O)c(CC2=C(O)[C@@](C)(CC=C(C)CCC=C(C)C)C(=O)C(C(C)=O)=C2O)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C35H44O8/c1-9-11-25(37)27-29(39)23(28(38)22-15-16-34(6,7)43-31(22)27)18-24-30(40)26(21(5)36)33(42)35(8,32(24)41)17-14-20(4)13-10-12-19(2)3/h12,14-16,38-41H,9-11,13,17-18H2,1-8H3/t35-/m1/s1
InChIKeyJIVKKEDXPAIJAA-PGUFJCEWSA-N
XLogP7.69
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one (CID 162886025) is (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one is CCCC(=O)c1c(O)c(CC2=C(O)[C@@](C)(CC=C(C)CCC=C(C)C)C(=O)C(C(C)=O)=C2O)c(O)c2c1OC(C)(C)C=C2.
What is the InChIKey of (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The InChIKey is JIVKKEDXPAIJAA-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H44O8/c1-9-11-25(37)27-29(39)23(28(38)22-15-16-34(6,7)43-31(22)27)18-24-30(40)26(21(5)36)33(42)35(8,32(24)41)17-14-20(4)13-10-12-19(2)3/h12,14-16,38-41H,9-11,13,17-18H2,1-8H3/t35-/m1/s1.
What are the key properties of (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
(6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one has a molecular weight of 592.73 g/mol, XLogP of 7.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-acetyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-6-(3,7-dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162886025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).