(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol

C17H24O4 — CID 12035097

IUPAC(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol
SMILESCOC[C@@H]1[C@H](O)[C@H](c2ccc(OC)cc2)C=C[C@@H]1COC
InChIInChI=1S/C17H24O4/c1-19-10-13-6-9-15(17(18)16(13)11-20-2)12-4-7-14(21-3)8-5-12/h4-9,13,15-18H,10-11H2,1-3H3/t13-,15+,16+,17-/m1/s1
InChIKeyNLICCIVGGIHLIZ-BSWAZPDLSA-N
MW292.38 g/mol
LogP2.23
Rot. Bonds6

About (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol

(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol (PubChem CID 12035097) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol
PubChem CID12035097
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol
SMILESCOC[C@@H]1[C@H](O)[C@H](c2ccc(OC)cc2)C=C[C@@H]1COC
InChIInChI=1S/C17H24O4/c1-19-10-13-6-9-15(17(18)16(13)11-20-2)12-4-7-14(21-3)8-5-12/h4-9,13,15-18H,10-11H2,1-3H3/t13-,15+,16+,17-/m1/s1
InChIKeyNLICCIVGGIHLIZ-BSWAZPDLSA-N
XLogP2.23
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 81416193
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CID 141294884
2,2-diethyl-3-(4-methoxyphenyl)-4-methylcyclobutan-1-ol
CID 81422138
1-[2,3-diethyl-4-(4-methoxyphenyl)cyclobutyl]-4-methoxybenzene
CID 132838740
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
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[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
[(1R)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 130347062
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
3-(methoxymethyl)-2-(4-methoxyphenyl)piperidine
CID 105496567
(3S,4S,6R)-6-(4-methoxyphenyl)oxane-3,4-diol
CID 100945532
[(1R,2R,3S)-2-(4-methoxyphenyl)-3-phenylcyclopropyl]methanol
CID 177492101
(2S,3R,4R,5R)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3,4-diol
CID 134964565

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol?
The IUPAC name of (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol (CID 12035097) is (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol.
What is the SMILES notation for (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol?
The canonical SMILES for (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol is COC[C@@H]1[C@H](O)[C@H](c2ccc(OC)cc2)C=C[C@@H]1COC.
What is the InChIKey of (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol?
The InChIKey is NLICCIVGGIHLIZ-BSWAZPDLSA-N. The full InChI is InChI=1S/C17H24O4/c1-19-10-13-6-9-15(17(18)16(13)11-20-2)12-4-7-14(21-3)8-5-12/h4-9,13,15-18H,10-11H2,1-3H3/t13-,15+,16+,17-/m1/s1.
What are the key properties of (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol?
(1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol has a molecular weight of 292.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R)-5,6-bis(methoxymethyl)-2-(4-methoxyphenyl)cyclohex-3-en-1-ol is sourced from PubChem (CID 12035097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).