(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol

C42H44O6 — CID 102432631

IUPAC(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
SMILESCC1(O)[C@H](OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C42H44O6/c1-42(43)40(47-30-35-23-13-5-14-24-35)38(45-28-33-19-9-3-10-20-33)37(44-27-32-17-7-2-8-18-32)39(46-29-34-21-11-4-12-22-34)41(42)48-31-36-25-15-6-16-26-36/h2-26,37-41,43H,27-31H2,1H3/t37?,38-,39?,40+,41-,42?/m1/s1
InChIKeyMKRDZAVFTICOKK-NDGFKGLNSA-N
MW644.81 g/mol
LogP7.68
Rot. Bonds15

About (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol

(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol (PubChem CID 102432631) has the molecular formula C42H44O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
PubChem CID102432631
Molecular FormulaC42H44O6
Molecular Weight644.81 g/mol
Exact Mass644.31
IUPAC Name(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
SMILESCC1(O)[C@H](OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C42H44O6/c1-42(43)40(47-30-35-23-13-5-14-24-35)38(45-28-33-19-9-3-10-20-33)37(44-27-32-17-7-2-8-18-32)39(46-29-34-21-11-4-12-22-34)41(42)48-31-36-25-15-6-16-26-36/h2-26,37-41,43H,27-31H2,1H3/t37?,38-,39?,40+,41-,42?/m1/s1
InChIKeyMKRDZAVFTICOKK-NDGFKGLNSA-N
XLogP7.68
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol with MolForge

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Related Compounds

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(2R,3S,5S,6S,7R,8R,9S)-9-methyl-6,7,8-tris(phenylmethoxy)-1-oxaspiro[4.4]nonane-2,3,9-triol
CID 11060251
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol (CID 102432631) is (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol is CC1(O)[C@H](OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is MKRDZAVFTICOKK-NDGFKGLNSA-N. The full InChI is InChI=1S/C42H44O6/c1-42(43)40(47-30-35-23-13-5-14-24-35)38(45-28-33-19-9-3-10-20-33)37(44-27-32-17-7-2-8-18-32)39(46-29-34-21-11-4-12-22-34)41(42)48-31-36-25-15-6-16-26-36/h2-26,37-41,43H,27-31H2,1H3/t37?,38-,39?,40+,41-,42?/m1/s1.
What are the key properties of (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol?
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 644.81 g/mol, XLogP of 7.68, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 102432631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).