(2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one

C24H30O4 — CID 171559826

IUPAC(2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one
SMILESC=CCC1(CO)C=C/C(O)=C(/C(C)=O)C(=O)C(Cc2ccccc2)CCC1C
InChIInChI=1S/C24H30O4/c1-4-13-24(16-25)14-12-21(27)22(18(3)26)23(28)20(11-10-17(24)2)15-19-8-6-5-7-9-19/h4-9,12,14,17,20,25,27H,1,10-11,13,15-16H2,2-3H3/b14-12?,22-21+
InChIKeyNLBCKOZEISUOAT-UPSYKWSCSA-N
MW382.50 g/mol
LogP4.36
Rot. Bonds6

About (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one

(2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one (PubChem CID 171559826) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one
PubChem CID171559826
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one
SMILESC=CCC1(CO)C=C/C(O)=C(/C(C)=O)C(=O)C(Cc2ccccc2)CCC1C
InChIInChI=1S/C24H30O4/c1-4-13-24(16-25)14-12-21(27)22(18(3)26)23(28)20(11-10-17(24)2)15-19-8-6-5-7-9-19/h4-9,12,14,17,20,25,27H,1,10-11,13,15-16H2,2-3H3/b14-12?,22-21+
InChIKeyNLBCKOZEISUOAT-UPSYKWSCSA-N
XLogP4.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one?
The IUPAC name of (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one (CID 171559826) is (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one.
What is the SMILES notation for (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one?
The canonical SMILES for (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one is C=CCC1(CO)C=C/C(O)=C(/C(C)=O)C(=O)C(Cc2ccccc2)CCC1C.
What is the InChIKey of (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one?
The InChIKey is NLBCKOZEISUOAT-UPSYKWSCSA-N. The full InChI is InChI=1S/C24H30O4/c1-4-13-24(16-25)14-12-21(27)22(18(3)26)23(28)20(11-10-17(24)2)15-19-8-6-5-7-9-19/h4-9,12,14,17,20,25,27H,1,10-11,13,15-16H2,2-3H3/b14-12?,22-21+.
What are the key properties of (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one?
(2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one has a molecular weight of 382.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-acetyl-10-benzyl-3-hydroxy-6-(hydroxymethyl)-7-methyl-6-prop-2-enylcyclodeca-2,4-dien-1-one is sourced from PubChem (CID 171559826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).