trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol

C16H24O4 — CID 826143

IUPACtrans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol
SMILESCOc1cc([C@]2(O)CCCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C16H24O4/c1-11-7-5-6-8-16(11,17)12-9-13(18-2)15(20-4)14(10-12)19-3/h9-11,17H,5-8H2,1-4H3/t11-,16+/m1/s1
InChIKeyKHORDECPVSRQKA-BZNIZROVSA-N
MW280.36 g/mol
LogP3.11
Rot. Bonds4

About trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol

trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol (PubChem CID 826143) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol
PubChem CID826143
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nametrans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol
SMILESCOc1cc([C@]2(O)CCCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C16H24O4/c1-11-7-5-6-8-16(11,17)12-9-13(18-2)15(20-4)14(10-12)19-3/h9-11,17H,5-8H2,1-4H3/t11-,16+/m1/s1
InChIKeyKHORDECPVSRQKA-BZNIZROVSA-N
XLogP3.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol (CID 826143) is trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol is COc1cc([C@]2(O)CCCC[C@H]2C)cc(OC)c1OC.
What is the InChIKey of trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol?
The InChIKey is KHORDECPVSRQKA-BZNIZROVSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-7-5-6-8-16(11,17)12-9-13(18-2)15(20-4)14(10-12)19-3/h9-11,17H,5-8H2,1-4H3/t11-,16+/m1/s1.
What are the key properties of trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol?
trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol has a molecular weight of 280.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-methyl-1-(3,4,5-trimethoxyphenyl)cyclohexan-1-ol is sourced from PubChem (CID 826143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).