[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone

C29H30O4 — CID 177413376

IUPAC[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone
SMILESCOc1ccc(COC[C@H]2CC=C[C@H](c3ccc(OC)cc3)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30O4/c1-31-25-15-11-21(12-16-25)19-33-20-24-9-6-10-27(22-13-17-26(32-2)18-14-22)28(24)29(30)23-7-4-3-5-8-23/h3-8,10-18,24,27-28H,9,19-20H2,1-2H3/t24-,27-,28-/m1/s1
InChIKeyRHJBQHHJVSPDPU-RYRVMRHHSA-N
MW442.56 g/mol
LogP6.08
Rot. Bonds9

About [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone

[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone (PubChem CID 177413376) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone
PubChem CID177413376
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone
SMILESCOc1ccc(COC[C@H]2CC=C[C@H](c3ccc(OC)cc3)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30O4/c1-31-25-15-11-21(12-16-25)19-33-20-24-9-6-10-27(22-13-17-26(32-2)18-14-22)28(24)29(30)23-7-4-3-5-8-23/h3-8,10-18,24,27-28H,9,19-20H2,1-2H3/t24-,27-,28-/m1/s1
InChIKeyRHJBQHHJVSPDPU-RYRVMRHHSA-N
XLogP6.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430
benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate
CID 166445617
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
CID 164685632
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
(2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
CID 134931156
(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one
CID 134918174
cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde
CID 102072898
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
CID 171123191
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone?
The IUPAC name of [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone (CID 177413376) is [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone?
The canonical SMILES for [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone is COc1ccc(COC[C@H]2CC=C[C@H](c3ccc(OC)cc3)[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone?
The InChIKey is RHJBQHHJVSPDPU-RYRVMRHHSA-N. The full InChI is InChI=1S/C29H30O4/c1-31-25-15-11-21(12-16-25)19-33-20-24-9-6-10-27(22-13-17-26(32-2)18-14-22)28(24)29(30)23-7-4-3-5-8-23/h3-8,10-18,24,27-28H,9,19-20H2,1-2H3/t24-,27-,28-/m1/s1.
What are the key properties of [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone?
[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone has a molecular weight of 442.56 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone is sourced from PubChem (CID 177413376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).