(E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one

C58H88O10 — CID 5459024

IUPAC(E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
SMILESCOc1cc(C)c(OC)c(C/C=C(\C)CC(=O)C[C@@]2(C)CCC[C@@]2(C)C(=O)CCC(C)(C)O)c1.COc1cc(C)c(OC)c(C/C=C(\C)CC(=O)C[C@@]2(C)CCC[C@@]2(C)C(=O)CCC(C)(C)O)c1
InChIInChI=1S/2C29H44O5/c2*1-20(10-11-22-18-24(33-7)17-21(2)26(22)34-8)16-23(30)19-28(5)13-9-14-29(28,6)25(31)12-15-27(3,4)32/h2*10,17-18,32H,9,11-16,19H2,1-8H3/b2*20-10+/t2*28-,29+/m11/s1
InChIKeyCABVNFBOWTVCJH-MMIWPRPXSA-N
MW945.33 g/mol
LogP12.33
Rot. Bonds24

About (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one

(E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one (PubChem CID 5459024) has the molecular formula C58H88O10 and a molecular weight of 945.33 g/mol. Its IUPAC name is (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one.

Molecular Properties

Compound Name(E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
PubChem CID5459024
Molecular FormulaC58H88O10
Molecular Weight945.33 g/mol
Exact Mass944.64
IUPAC Name(E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
SMILESCOc1cc(C)c(OC)c(C/C=C(\C)CC(=O)C[C@@]2(C)CCC[C@@]2(C)C(=O)CCC(C)(C)O)c1.COc1cc(C)c(OC)c(C/C=C(\C)CC(=O)C[C@@]2(C)CCC[C@@]2(C)C(=O)CCC(C)(C)O)c1
InChIInChI=1S/2C29H44O5/c2*1-20(10-11-22-18-24(33-7)17-21(2)26(22)34-8)16-23(30)19-28(5)13-9-14-29(28,6)25(31)12-15-27(3,4)32/h2*10,17-18,32H,9,11-16,19H2,1-8H3/b2*20-10+/t2*28-,29+/m11/s1
InChIKeyCABVNFBOWTVCJH-MMIWPRPXSA-N
XLogP12.33
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.33
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one?
The IUPAC name of (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one (CID 5459024) is (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one.
What is the SMILES notation for (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one?
The canonical SMILES for (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one is COc1cc(C)c(OC)c(C/C=C(\C)CC(=O)C[C@@]2(C)CCC[C@@]2(C)C(=O)CCC(C)(C)O)c1.COc1cc(C)c(OC)c(C/C=C(\C)CC(=O)C[C@@]2(C)CCC[C@@]2(C)C(=O)CCC(C)(C)O)c1.
What is the InChIKey of (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one?
The InChIKey is CABVNFBOWTVCJH-MMIWPRPXSA-N. The full InChI is InChI=1S/2C29H44O5/c2*1-20(10-11-22-18-24(33-7)17-21(2)26(22)34-8)16-23(30)19-28(5)13-9-14-29(28,6)25(31)12-15-27(3,4)32/h2*10,17-18,32H,9,11-16,19H2,1-8H3/b2*20-10+/t2*28-,29+/m11/s1.
What are the key properties of (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one?
(E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one has a molecular weight of 945.33 g/mol, XLogP of 12.33, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1R,2R)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one is sourced from PubChem (CID 5459024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).