trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol

C28H32O5 — CID 138969881

IUPACtrans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol
SMILESOC1C(OCc2ccccc2)[C@@H](OCc2ccccc2)C(COCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C28H32O5/c29-25-16-24(20-31-17-21-10-4-1-5-11-21)27(32-18-22-12-6-2-7-13-22)28(26(25)30)33-19-23-14-8-3-9-15-23/h1-15,24-30H,16-20H2/t24?,25-,26?,27-,28?/m0/s1
InChIKeyPQJIDAJMAHEJJO-NPGACURBSA-N
MW448.56 g/mol
LogP4.12
Rot. Bonds10

About trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol

trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol (PubChem CID 138969881) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Nametrans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol
PubChem CID138969881
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Nametrans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol
SMILESOC1C(OCc2ccccc2)[C@@H](OCc2ccccc2)C(COCc2ccccc2)C[C@@H]1O
InChIInChI=1S/C28H32O5/c29-25-16-24(20-31-17-21-10-4-1-5-11-21)27(32-18-22-12-6-2-7-13-22)28(26(25)30)33-19-23-14-8-3-9-15-23/h1-15,24-30H,16-20H2/t24?,25-,26?,27-,28?/m0/s1
InChIKeyPQJIDAJMAHEJJO-NPGACURBSA-N
XLogP4.12
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011257
(2R,3S,4S,5R)-2,5-bis(benzyloxy)-1,6-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011274
(2R,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol
CID 3011275
(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011286
(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011287
(2R,3S,4S,5R)-1,2,5,6-tetrakis(benzyloxy)hexane-3,4-diol
CID 3011252
(2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
CID 3011254
(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011255
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(3-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011260
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(2-fluorophenyl)methoxy]hexane-3,4-diol
CID 3011261
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(2,6-difluorophenyl)methoxy]hexane-3,4-diol
CID 3011262
(2R,3S,4S,5R)-1,6-bis(benzyloxy)-2,5-bis[(2,4-difluorophenyl)methoxy]hexane-3,4-diol
CID 3011263

Frequently Asked Questions

What is the IUPAC name of trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol?
The IUPAC name of trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol (CID 138969881) is trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol.
What is the SMILES notation for trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol?
The canonical SMILES for trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol is OC1C(OCc2ccccc2)[C@@H](OCc2ccccc2)C(COCc2ccccc2)C[C@@H]1O.
What is the InChIKey of trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol?
The InChIKey is PQJIDAJMAHEJJO-NPGACURBSA-N. The full InChI is InChI=1S/C28H32O5/c29-25-16-24(20-31-17-21-10-4-1-5-11-21)27(32-18-22-12-6-2-7-13-22)28(26(25)30)33-19-23-14-8-3-9-15-23/h1-15,24-30H,16-20H2/t24?,25-,26?,27-,28?/m0/s1.
What are the key properties of trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol?
trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol has a molecular weight of 448.56 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol is sourced from PubChem (CID 138969881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).