S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate

C32H38O7S — CID 134918116

IUPACS-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
SMILESCCSC(=O)[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCOC
InChIInChI=1S/C32H38O7S/c1-3-40-32(33)31-30(38-23-34-2)29(37-21-26-17-11-6-12-18-26)28(36-20-25-15-9-5-10-16-25)27(39-31)22-35-19-24-13-7-4-8-14-24/h4-18,27-31H,3,19-23H2,1-2H3/t27-,28+,29-,30-,31+/m0/s1
InChIKeyQZGOEXBJBSVUMA-GKFQJYPJSA-N
MW566.72 g/mol
LogP5.41
Rot. Bonds15

About S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate

S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate (PubChem CID 134918116) has the molecular formula C32H38O7S and a molecular weight of 566.72 g/mol. Its IUPAC name is S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate.

Molecular Properties

Compound NameS-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
PubChem CID134918116
Molecular FormulaC32H38O7S
Molecular Weight566.72 g/mol
Exact Mass566.23
IUPAC NameS-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate
SMILESCCSC(=O)[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCOC
InChIInChI=1S/C32H38O7S/c1-3-40-32(33)31-30(38-23-34-2)29(37-21-26-17-11-6-12-18-26)28(36-20-25-15-9-5-10-16-25)27(39-31)22-35-19-24-13-7-4-8-14-24/h4-18,27-31H,3,19-23H2,1-2H3/t27-,28+,29-,30-,31+/m0/s1
InChIKeyQZGOEXBJBSVUMA-GKFQJYPJSA-N
XLogP5.41
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate 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

methyl 6-aldehydo-2,3,4-tri-O-benzyl-alpha-D-gluco-hexodialdo-1,5-pyranoside
CID 13832832
(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
[2-Ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 58859595
[3,4,5-Tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate
CID 169700412
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate
CID 175894103
Xylopyranoside, methyl 4-thio-, tribenzoate, alpha-D-
CID 91703648
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone
CID 10391614
2-(benzenesulfinyl)-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
CID 10507544
[(2R,3R,4S,5R,6S)-6-(2-benzylsulfanylethoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11114910
(2R,4R,5S,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11123619
[(3S,4S,5R,6R)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11248859

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate?
The IUPAC name of S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate (CID 134918116) is S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate.
What is the SMILES notation for S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate?
The canonical SMILES for S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate is CCSC(=O)[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCOC.
What is the InChIKey of S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate?
The InChIKey is QZGOEXBJBSVUMA-GKFQJYPJSA-N. The full InChI is InChI=1S/C32H38O7S/c1-3-40-32(33)31-30(38-23-34-2)29(37-21-26-17-11-6-12-18-26)28(36-20-25-15-9-5-10-16-25)27(39-31)22-35-19-24-13-7-4-8-14-24/h4-18,27-31H,3,19-23H2,1-2H3/t27-,28+,29-,30-,31+/m0/s1.
What are the key properties of S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate?
S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate has a molecular weight of 566.72 g/mol, XLogP of 5.41, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3S,4S,5R,6S)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbothioate is sourced from PubChem (CID 134918116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).