[5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

C32H42O10 — CID 10326014

IUPAC[5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)C(O)=C(CCCCCCCCCCCCCCC2=C(OC(C)=O)C(=O)C(C)=C(O)C2=O)C1=O
InChIInChI=1S/C32H42O10/c1-19-25(35)29(39)24(32(27(19)37)42-22(4)34)18-16-14-12-10-8-6-5-7-9-11-13-15-17-23-28(38)26(36)20(2)31(30(23)40)41-21(3)33/h35,38H,5-18H2,1-4H3
InChIKeyNTZRXIPBNHAVAU-UHFFFAOYSA-N
MW586.68 g/mol
LogP6.05
Rot. Bonds17

About [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

[5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (PubChem CID 10326014) has the molecular formula C32H42O10 and a molecular weight of 586.68 g/mol. Its IUPAC name is [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
PubChem CID10326014
Molecular FormulaC32H42O10
Molecular Weight586.68 g/mol
Exact Mass586.28
IUPAC Name[5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)C(O)=C(CCCCCCCCCCCCCCC2=C(OC(C)=O)C(=O)C(C)=C(O)C2=O)C1=O
InChIInChI=1S/C32H42O10/c1-19-25(35)29(39)24(32(27(19)37)42-22(4)34)18-16-14-12-10-8-6-5-7-9-11-13-15-17-23-28(38)26(36)20(2)31(30(23)40)41-21(3)33/h35,38H,5-18H2,1-4H3
InChIKeyNTZRXIPBNHAVAU-UHFFFAOYSA-N
XLogP6.05
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The IUPAC name of [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate (CID 10326014) is [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate.
What is the SMILES notation for [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The canonical SMILES for [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is CC(=O)OC1=C(C)C(=O)C(O)=C(CCCCCCCCCCCCCCC2=C(OC(C)=O)C(=O)C(C)=C(O)C2=O)C1=O.
What is the InChIKey of [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
The InChIKey is NTZRXIPBNHAVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O10/c1-19-25(35)29(39)24(32(27(19)37)42-22(4)34)18-16-14-12-10-8-6-5-7-9-11-13-15-17-23-28(38)26(36)20(2)31(30(23)40)41-21(3)33/h35,38H,5-18H2,1-4H3.
What are the key properties of [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate?
[5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate has a molecular weight of 586.68 g/mol, XLogP of 6.05, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate is sourced from PubChem (CID 10326014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).