5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

C23H34O5 — CID 22661148

IUPAC5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCOc1ccc(COC2C(O)CC(=O)C(/C(C)=C/CCC(C)C)C2OC)cc1
InChIInChI=1S/C23H34O5/c1-15(2)7-6-8-16(3)21-19(24)13-20(25)22(23(21)27-5)28-14-17-9-11-18(26-4)12-10-17/h8-12,15,20-23,25H,6-7,13-14H2,1-5H3/b16-8+
InChIKeyIDKDEZPMHAIHLO-LZYBPNLTSA-N
MW390.52 g/mol
LogP3.93
Rot. Bonds9

About 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (PubChem CID 22661148) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
PubChem CID22661148
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCOc1ccc(COC2C(O)CC(=O)C(/C(C)=C/CCC(C)C)C2OC)cc1
InChIInChI=1S/C23H34O5/c1-15(2)7-6-8-16(3)21-19(24)13-20(25)22(23(21)27-5)28-14-17-9-11-18(26-4)12-10-17/h8-12,15,20-23,25H,6-7,13-14H2,1-5H3/b16-8+
InChIKeyIDKDEZPMHAIHLO-LZYBPNLTSA-N
XLogP3.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
CID 22661153
(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 142240619
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol
CID 53341855
3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-2,6-bis(phenylmethoxy)cyclooctan-1-one
CID 85404241
1-[(4-methoxyphenyl)methoxy]spiro[3.6]decan-3-one
CID 66367641
ethyl (2S)-2-[(2S,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate
CID 101096071
ethyl (2S)-2-[(2R,5S)-5-[(4-methoxyphenyl)methoxy]oxan-2-yl]-6-methylhept-5-enoate
CID 101096069
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The IUPAC name of 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (CID 22661148) is 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The canonical SMILES for 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is COc1ccc(COC2C(O)CC(=O)C(/C(C)=C/CCC(C)C)C2OC)cc1.
What is the InChIKey of 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The InChIKey is IDKDEZPMHAIHLO-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H34O5/c1-15(2)7-6-8-16(3)21-19(24)13-20(25)22(23(21)27-5)28-14-17-9-11-18(26-4)12-10-17/h8-12,15,20-23,25H,6-7,13-14H2,1-5H3/b16-8+.
What are the key properties of 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one has a molecular weight of 390.52 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 22661148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).