(2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C37H42O6S2 — CID 11490684

IUPAC(2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCSC(SC)[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H42O6S2/c1-44-36(45-2)37(38)35(42-26-31-21-13-6-14-22-31)34(41-25-30-19-11-5-12-20-30)33(40-24-29-17-9-4-10-18-29)32(43-37)27-39-23-28-15-7-3-8-16-28/h3-22,32-36,38H,23-27H2,1-2H3/t32-,33-,34+,35-,37-/m1/s1
InChIKeyYREBIGRUSFZWRX-DUSCDBLMSA-N
MW646.87 g/mol
LogP7.10
Rot. Bonds16

About (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 11490684) has the molecular formula C37H42O6S2 and a molecular weight of 646.87 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID11490684
Molecular FormulaC37H42O6S2
Molecular Weight646.87 g/mol
Exact Mass646.24
IUPAC Name(2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCSC(SC)[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H42O6S2/c1-44-36(45-2)37(38)35(42-26-31-21-13-6-14-22-31)34(41-25-30-19-11-5-12-20-30)33(40-24-29-17-9-4-10-18-29)32(43-37)27-39-23-28-15-7-3-8-16-28/h3-22,32-36,38H,23-27H2,1-2H3/t32-,33-,34+,35-,37-/m1/s1
InChIKeyYREBIGRUSFZWRX-DUSCDBLMSA-N
XLogP7.10
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 11490684) is (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is CSC(SC)[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is YREBIGRUSFZWRX-DUSCDBLMSA-N. The full InChI is InChI=1S/C37H42O6S2/c1-44-36(45-2)37(38)35(42-26-31-21-13-6-14-22-31)34(41-25-30-19-11-5-12-20-30)33(40-24-29-17-9-4-10-18-29)32(43-37)27-39-23-28-15-7-3-8-16-28/h3-22,32-36,38H,23-27H2,1-2H3/t32-,33-,34+,35-,37-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 646.87 g/mol, XLogP of 7.10, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 11490684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).