(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione

C27H28O4S — CID 25034462

IUPAC(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione
SMILESC[C@@H]1OC(=S)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28O4S/c1-20-24(28-17-21-11-5-2-6-12-21)25(29-18-22-13-7-3-8-14-22)26(27(32)31-20)30-19-23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26+/m0/s1
InChIKeyAEHFWOKTUFASKD-JSKMBAMBSA-N
MW448.58 g/mol
LogP5.49
Rot. Bonds9

About (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione

(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione (PubChem CID 25034462) has the molecular formula C27H28O4S and a molecular weight of 448.58 g/mol. Its IUPAC name is (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione.

Molecular Properties

Compound Name(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione
PubChem CID25034462
Molecular FormulaC27H28O4S
Molecular Weight448.58 g/mol
Exact Mass448.17
IUPAC Name(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione
SMILESC[C@@H]1OC(=S)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28O4S/c1-20-24(28-17-21-11-5-2-6-12-21)25(29-18-22-13-7-3-8-14-22)26(27(32)31-20)30-19-23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26+/m0/s1
InChIKeyAEHFWOKTUFASKD-JSKMBAMBSA-N
XLogP5.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione with MolForge

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Related Compounds

(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271
(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 59270262
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium
CID 140620673
(3S,4R,5R)-2,3,5-trimethyl-4-phenylmethoxyoxane
CID 158772730
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione?
The IUPAC name of (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione (CID 25034462) is (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione.
What is the SMILES notation for (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione?
The canonical SMILES for (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione is C[C@@H]1OC(=S)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione?
The InChIKey is AEHFWOKTUFASKD-JSKMBAMBSA-N. The full InChI is InChI=1S/C27H28O4S/c1-20-24(28-17-21-11-5-2-6-12-21)25(29-18-22-13-7-3-8-14-22)26(27(32)31-20)30-19-23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26+/m0/s1.
What are the key properties of (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione?
(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione has a molecular weight of 448.58 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione is sourced from PubChem (CID 25034462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).