(2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol

C16H26O6S2 — CID 69403057

IUPAC(2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol
SMILESCCSOC(OSCC)[C@H](O)[C@@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C16H26O6S2/c1-3-23-21-16(22-24-4-2)14(19)15(13(18)10-17)20-11-12-8-6-5-7-9-12/h5-9,13-19H,3-4,10-11H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyDMAVAOXEZPQSDX-KFWWJZLASA-N
MW378.51 g/mol
LogP1.98
Rot. Bonds13

About (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol

(2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol (PubChem CID 69403057) has the molecular formula C16H26O6S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol.

Molecular Properties

Compound Name(2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol
PubChem CID69403057
Molecular FormulaC16H26O6S2
Molecular Weight378.51 g/mol
Exact Mass378.12
IUPAC Name(2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol
SMILESCCSOC(OSCC)[C@H](O)[C@@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C16H26O6S2/c1-3-23-21-16(22-24-4-2)14(19)15(13(18)10-17)20-11-12-8-6-5-7-9-12/h5-9,13-19H,3-4,10-11H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyDMAVAOXEZPQSDX-KFWWJZLASA-N
XLogP1.98
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3S)-1-phenylmethoxybutane-1,2,3,4-tetrol
CID 69033542
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
2-methyl-4-phenylmethoxyhexane-1,3,5-triol
CID 123316682
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate
CID 70348497
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(3R,4R,5R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)hexanal
CID 87262078
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol?
The IUPAC name of (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol (CID 69403057) is (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol.
What is the SMILES notation for (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol?
The canonical SMILES for (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol is CCSOC(OSCC)[C@H](O)[C@@H](OCc1ccccc1)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol?
The InChIKey is DMAVAOXEZPQSDX-KFWWJZLASA-N. The full InChI is InChI=1S/C16H26O6S2/c1-3-23-21-16(22-24-4-2)14(19)15(13(18)10-17)20-11-12-8-6-5-7-9-12/h5-9,13-19H,3-4,10-11H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol?
(2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol has a molecular weight of 378.51 g/mol, XLogP of 1.98, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol is sourced from PubChem (CID 69403057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).