1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione

C32H38O7S — CID 151037564

IUPAC1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione
SMILESCC(=S)C[C@H]1O[C@H](OCC(O)CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O7S/c1-23(40)17-28-29(35-19-24-11-5-2-6-12-24)30(36-20-25-13-7-3-8-14-25)31(32(39-28)38-22-27(34)18-33)37-21-26-15-9-4-10-16-26/h2-16,27-34H,17-22H2,1H3/t27?,28-,29-,30+,31-,32+/m1/s1
InChIKeyMBJVAUVLQMKRRW-PCBMCYHXSA-N
MW566.72 g/mol
LogP4.62
Rot. Bonds15

About 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione

1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione (PubChem CID 151037564) has the molecular formula C32H38O7S and a molecular weight of 566.72 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione
PubChem CID151037564
Molecular FormulaC32H38O7S
Molecular Weight566.72 g/mol
Exact Mass566.23
IUPAC Name1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione
SMILESCC(=S)C[C@H]1O[C@H](OCC(O)CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O7S/c1-23(40)17-28-29(35-19-24-11-5-2-6-12-24)30(36-20-25-13-7-3-8-14-25)31(32(39-28)38-22-27(34)18-33)37-21-26-15-9-4-10-16-26/h2-16,27-34H,17-22H2,1H3/t27?,28-,29-,30+,31-,32+/m1/s1
InChIKeyMBJVAUVLQMKRRW-PCBMCYHXSA-N
XLogP4.62
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
(3R,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-5-phenylmethoxyoxane-3,4-diol
CID 10829053
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
2-[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 67629587
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-1-en-2-yloxyoxane
CID 11330690
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130
1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione?
The IUPAC name of 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione (CID 151037564) is 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione.
What is the SMILES notation for 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione?
The canonical SMILES for 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione is CC(=S)C[C@H]1O[C@H](OCC(O)CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione?
The InChIKey is MBJVAUVLQMKRRW-PCBMCYHXSA-N. The full InChI is InChI=1S/C32H38O7S/c1-23(40)17-28-29(35-19-24-11-5-2-6-12-24)30(36-20-25-13-7-3-8-14-25)31(32(39-28)38-22-27(34)18-33)37-21-26-15-9-4-10-16-26/h2-16,27-34H,17-22H2,1H3/t27?,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione?
1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione has a molecular weight of 566.72 g/mol, XLogP of 4.62, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R,6S)-6-(2,3-dihydroxypropoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-2-thione is sourced from PubChem (CID 151037564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).