(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol

C40H42O4S2 — CID 10580114

IUPAC(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESO[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C40H42O4S2/c41-37(29-42-26-32-16-6-1-7-17-32)38(43-27-33-18-8-2-9-19-33)39(44-28-34-20-10-3-11-21-34)40(45-30-35-22-12-4-13-23-35)46-31-36-24-14-5-15-25-36/h1-25,37-41H,26-31H2/t37-,38+,39-/m1/s1
InChIKeyXVAQPCSGOYVDDU-LIVPZPDMSA-N
MW650.91 g/mol
LogP8.93
Rot. Bonds19

About (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol

(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol (PubChem CID 10580114) has the molecular formula C40H42O4S2 and a molecular weight of 650.91 g/mol. Its IUPAC name is (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
PubChem CID10580114
Molecular FormulaC40H42O4S2
Molecular Weight650.91 g/mol
Exact Mass650.25
IUPAC Name(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
SMILESO[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C40H42O4S2/c41-37(29-42-26-32-16-6-1-7-17-32)38(43-27-33-18-8-2-9-19-33)39(44-28-34-20-10-3-11-21-34)40(45-30-35-22-12-4-13-23-35)46-31-36-24-14-5-15-25-36/h1-25,37-41H,26-31H2/t37-,38+,39-/m1/s1
InChIKeyXVAQPCSGOYVDDU-LIVPZPDMSA-N
XLogP8.93
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
(2R,3S,4R,5S)-6-amino-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
CID 101237223
(2R,3R,4R)-4-fluoro-5-imino-1,3-bis(phenylmethoxy)pentan-2-ol
CID 146406666
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2S,3S,4S,5S)-1-[dimethyl(phenyl)silyl]-3,4,6-tris(phenylmethoxy)hexane-2,5-diol
CID 10984659
(2S,3R,4S,5R)-2-azido-3,4,6-tris(phenylmethoxy)hexane-1,5-diol
CID 102034824
(2R,3R,4R,5E)-1,3,4-tris(phenylmethoxy)-5-phenylmethoxyiminopentan-2-ol
CID 10602182
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The IUPAC name of (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol (CID 10580114) is (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol.
What is the SMILES notation for (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The canonical SMILES for (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol is O[C@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
The InChIKey is XVAQPCSGOYVDDU-LIVPZPDMSA-N. The full InChI is InChI=1S/C40H42O4S2/c41-37(29-42-26-32-16-6-1-7-17-32)38(43-27-33-18-8-2-9-19-33)39(44-28-34-20-10-3-11-21-34)40(45-30-35-22-12-4-13-23-35)46-31-36-24-14-5-15-25-36/h1-25,37-41H,26-31H2/t37-,38+,39-/m1/s1.
What are the key properties of (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol?
(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol has a molecular weight of 650.91 g/mol, XLogP of 8.93, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol is sourced from PubChem (CID 10580114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).