(4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane

C30H28O3S — CID 134881489

IUPAC(4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESc1ccc(COC[C@@H]2OC(c3ccccc3)(c3ccccc3)O[C@H]2CSc2ccccc2)cc1
InChIInChI=1S/C30H28O3S/c1-5-13-24(14-6-1)21-31-22-28-29(23-34-27-19-11-4-12-20-27)33-30(32-28,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-20,28-29H,21-23H2/t28-,29-/m0/s1
InChIKeyWNSUTSYWXRIIKE-VMPREFPWSA-N
MW468.62 g/mol
LogP6.68
Rot. Bonds9

About (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane

(4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane (PubChem CID 134881489) has the molecular formula C30H28O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
PubChem CID134881489
Molecular FormulaC30H28O3S
Molecular Weight468.62 g/mol
Exact Mass468.18
IUPAC Name(4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
SMILESc1ccc(COC[C@@H]2OC(c3ccccc3)(c3ccccc3)O[C@H]2CSc2ccccc2)cc1
InChIInChI=1S/C30H28O3S/c1-5-13-24(14-6-1)21-31-22-28-29(23-34-27-19-11-4-12-20-27)33-30(32-28,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-20,28-29H,21-23H2/t28-,29-/m0/s1
InChIKeyWNSUTSYWXRIIKE-VMPREFPWSA-N
XLogP6.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane with MolForge

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
CID 134936710
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
[(4R,5R)-5-[methoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol
CID 101011550
phenyl 2,3,4,6-tetra-O-benzyl-1-thio-d-mannopyranoside
CID 21097687

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The IUPAC name of (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane (CID 134881489) is (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The canonical SMILES for (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane is c1ccc(COC[C@@H]2OC(c3ccccc3)(c3ccccc3)O[C@H]2CSc2ccccc2)cc1.
What is the InChIKey of (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
The InChIKey is WNSUTSYWXRIIKE-VMPREFPWSA-N. The full InChI is InChI=1S/C30H28O3S/c1-5-13-24(14-6-1)21-31-22-28-29(23-34-27-19-11-4-12-20-27)33-30(32-28,25-15-7-2-8-16-25)26-17-9-3-10-18-26/h1-20,28-29H,21-23H2/t28-,29-/m0/s1.
What are the key properties of (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane?
(4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane has a molecular weight of 468.62 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane is sourced from PubChem (CID 134881489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).