(1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol

C21H26O4 — CID 10569320

IUPAC(1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol
SMILESCC1C[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H26O4/c1-15-12-18(24-13-16-8-4-2-5-9-16)19(22)20(23)21(15)25-14-17-10-6-3-7-11-17/h2-11,15,18-23H,12-14H2,1H3/t15?,18-,19-,20+,21-/m1/s1
InChIKeyJDDUJHUAWFMJLX-ZGMNTDJNSA-N
MW342.44 g/mol
LogP2.92
Rot. Bonds6

About (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol

(1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol (PubChem CID 10569320) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol
PubChem CID10569320
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol
SMILESCC1C[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H26O4/c1-15-12-18(24-13-16-8-4-2-5-9-16)19(22)20(23)21(15)25-14-17-10-6-3-7-11-17/h2-11,15,18-23H,12-14H2,1H3/t15?,18-,19-,20+,21-/m1/s1
InChIKeyJDDUJHUAWFMJLX-ZGMNTDJNSA-N
XLogP2.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol?
The IUPAC name of (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol (CID 10569320) is (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol is CC1C[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol?
The InChIKey is JDDUJHUAWFMJLX-ZGMNTDJNSA-N. The full InChI is InChI=1S/C21H26O4/c1-15-12-18(24-13-16-8-4-2-5-9-16)19(22)20(23)21(15)25-14-17-10-6-3-7-11-17/h2-11,15,18-23H,12-14H2,1H3/t15?,18-,19-,20+,21-/m1/s1.
What are the key properties of (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol?
(1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol has a molecular weight of 342.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol is sourced from PubChem (CID 10569320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).