(1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol

C23H30O4S2 — CID 10895373

IUPAC(1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol
SMILESCSC1(SC)C[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C23H30O4S2/c1-28-23(29-2)13-20(25)22(27-16-18-11-7-4-8-12-18)21(19(23)14-24)26-15-17-9-5-3-6-10-17/h3-12,19-22,24-25H,13-16H2,1-2H3/t19-,20+,21+,22+/m0/s1
InChIKeyYSWGRBPYOBBZRH-DXBBTUNJSA-N
MW434.62 g/mol
LogP3.95
Rot. Bonds9

About (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol

(1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol (PubChem CID 10895373) has the molecular formula C23H30O4S2 and a molecular weight of 434.62 g/mol. Its IUPAC name is (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol
PubChem CID10895373
Molecular FormulaC23H30O4S2
Molecular Weight434.62 g/mol
Exact Mass434.16
IUPAC Name(1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol
SMILESCSC1(SC)C[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CO
InChIInChI=1S/C23H30O4S2/c1-28-23(29-2)13-20(25)22(27-16-18-11-7-4-8-12-18)21(19(23)14-24)26-15-17-9-5-3-6-10-17/h3-12,19-22,24-25H,13-16H2,1-2H3/t19-,20+,21+,22+/m0/s1
InChIKeyYSWGRBPYOBBZRH-DXBBTUNJSA-N
XLogP3.95
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885
trans-(1S,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 138969881
Ethyl 2,3,4-tri-O-benzyl-b-D-thiogalactopyranoside
CID 2829379
(1R,2R,3R,4S,5R,6R)-4,5-bis(benzyloxy)-2-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-3-ol
CID 10665952
(2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 10929124
[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 11006229
(2R,3S,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 14581613
Ethyl 2,3,6-tris-O-(phenylmethyl)-1-thio-beta-D-glucopyranoside
CID 90469972
[(8R,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 100948352
2,3,5-tri-O-benzyl-d-arabinose diethyl dithioacetal
CID 102167487
(2R,3R,4R)-6,6-bis(methylsulfanyl)-1,3,4-tris(phenylmethoxy)hex-5-en-2-ol
CID 102408087
ethyl 2,3,4-tri-O-benzyl-1-thio-alpha-d-glucopyranoside
CID 129829697

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol (CID 10895373) is (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol is CSC1(SC)C[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1CO.
What is the InChIKey of (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is YSWGRBPYOBBZRH-DXBBTUNJSA-N. The full InChI is InChI=1S/C23H30O4S2/c1-28-23(29-2)13-20(25)22(27-16-18-11-7-4-8-12-18)21(19(23)14-24)26-15-17-9-5-3-6-10-17/h3-12,19-22,24-25H,13-16H2,1-2H3/t19-,20+,21+,22+/m0/s1.
What are the key properties of (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol?
(1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 434.62 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-4-(hydroxymethyl)-5,5-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 10895373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).