2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one

C24H34O5 — CID 22661153

IUPAC2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
SMILESCOc1ccc(COC2C=C(CO)C(=O)C(/C(C)=C/CCC(C)C)C2OC)cc1
InChIInChI=1S/C24H34O5/c1-16(2)7-6-8-17(3)22-23(26)19(14-25)13-21(24(22)28-5)29-15-18-9-11-20(27-4)12-10-18/h8-13,16,21-22,24-25H,6-7,14-15H2,1-5H3/b17-8+
InChIKeyRHQUDEAURQRVBW-CAOOACKPSA-N
MW402.53 g/mol
LogP4.10
Rot. Bonds10

About 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one

2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one (PubChem CID 22661153) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
PubChem CID22661153
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
SMILESCOc1ccc(COC2C=C(CO)C(=O)C(/C(C)=C/CCC(C)C)C2OC)cc1
InChIInChI=1S/C24H34O5/c1-16(2)7-6-8-17(3)22-23(26)19(14-25)13-21(24(22)28-5)29-15-18-9-11-20(27-4)12-10-18/h8-13,16,21-22,24-25H,6-7,14-15H2,1-5H3/b17-8+
InChIKeyRHQUDEAURQRVBW-CAOOACKPSA-N
XLogP4.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.10
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

5-hydroxy-3-methoxy-4-[(4-methoxyphenyl)methoxy]-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 22661148
(3S,4R,6R)-3-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-2-(6-methylheptan-2-ylidene)cyclohexan-1-one
CID 91585021
5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one
CID 22922331
(4R,5S,6S)-6-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanoyl]-2,4,6-trimethyl-5-[(E)-5-methylhex-2-en-2-yl]cyclohex-2-en-1-one
CID 11430604
(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methoxy-4-[(4-methoxyphenyl)methoxy]oxolan-2-ol
CID 171122948
(2S,3R,5R)-5-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
CID 142240619
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,5R,6R)-5,6-bis[(4-methoxyphenyl)methoxy]-3-[(4-methoxyphenyl)methoxymethyl]-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate
CID 132529570
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
(2R,3R)-2-[(4-methoxyphenyl)methoxy]-7-methyloct-6-ene-1,3-diol
CID 71425675
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one (CID 22661153) is 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one is COc1ccc(COC2C=C(CO)C(=O)C(/C(C)=C/CCC(C)C)C2OC)cc1.
What is the InChIKey of 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is RHQUDEAURQRVBW-CAOOACKPSA-N. The full InChI is InChI=1S/C24H34O5/c1-16(2)7-6-8-17(3)22-23(26)19(14-25)13-21(24(22)28-5)29-15-18-9-11-20(27-4)12-10-18/h8-13,16,21-22,24-25H,6-7,14-15H2,1-5H3/b17-8+.
What are the key properties of 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one?
2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 402.53 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-methoxy-4-[(4-methoxyphenyl)methoxy]-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 22661153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).