[(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol

C33H40O6 — CID 102255603

IUPAC[(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol
SMILESCOc1ccc(COCC2=C(COCc3ccccc3)[C@](C)(CO)[C@@H](OCc3ccccc3)CC2)cc1OC
InChIInChI=1S/C33H40O6/c1-33(24-34)29(23-38-19-25-10-6-4-7-11-25)28(15-17-32(33)39-21-26-12-8-5-9-13-26)22-37-20-27-14-16-30(35-2)31(18-27)36-3/h4-14,16,18,32,34H,15,17,19-24H2,1-3H3/t32-,33-/m0/s1
InChIKeyDMZAMCILEOIALE-LQJZCPKCSA-N
MW532.68 g/mol
LogP6.11
Rot. Bonds14

About [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol

[(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol (PubChem CID 102255603) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol
PubChem CID102255603
Molecular FormulaC33H40O6
Molecular Weight532.68 g/mol
Exact Mass532.28
IUPAC Name[(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol
SMILESCOc1ccc(COCC2=C(COCc3ccccc3)[C@](C)(CO)[C@@H](OCc3ccccc3)CC2)cc1OC
InChIInChI=1S/C33H40O6/c1-33(24-34)29(23-38-19-25-10-6-4-7-11-25)28(15-17-32(33)39-21-26-12-8-5-9-13-26)22-37-20-27-14-16-30(35-2)31(18-27)36-3/h4-14,16,18,32,34H,15,17,19-24H2,1-3H3/t32-,33-/m0/s1
InChIKeyDMZAMCILEOIALE-LQJZCPKCSA-N
XLogP6.11
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)methoxymethanol
CID 69007274
methyl (1S,4aR,4bR,7S,8aR,10aR)-4b,8,8,10a-tetramethyl-2-oxo-7-phenylmethoxy-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 10916914
2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 43021963
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
2-[(3,4-dimethoxyphenyl)methoxy]acetic acid
CID 10727925
benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate
CID 126658684
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol?
The IUPAC name of [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol (CID 102255603) is [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol.
What is the SMILES notation for [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol?
The canonical SMILES for [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol is COc1ccc(COCC2=C(COCc3ccccc3)[C@](C)(CO)[C@@H](OCc3ccccc3)CC2)cc1OC.
What is the InChIKey of [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol?
The InChIKey is DMZAMCILEOIALE-LQJZCPKCSA-N. The full InChI is InChI=1S/C33H40O6/c1-33(24-34)29(23-38-19-25-10-6-4-7-11-25)28(15-17-32(33)39-21-26-12-8-5-9-13-26)22-37-20-27-14-16-30(35-2)31(18-27)36-3/h4-14,16,18,32,34H,15,17,19-24H2,1-3H3/t32-,33-/m0/s1.
What are the key properties of [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol?
[(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol has a molecular weight of 532.68 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-3-[(3,4-dimethoxyphenyl)methoxymethyl]-1-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)cyclohex-2-en-1-yl]methanol is sourced from PubChem (CID 102255603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).