[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

C29H34O5S — CID 6610885

IUPAC[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCCS[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H34O5S/c1-2-35-29-28(33-21-24-16-10-5-11-17-24)27(32-20-23-14-8-4-9-15-23)26(25(18-30)34-29)31-19-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyAZQPSLVUJGSMNT-RQKPWJHBSA-N
MW494.65 g/mol
LogP5.21
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 6610885) has the molecular formula C29H34O5S and a molecular weight of 494.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
PubChem CID6610885
Molecular FormulaC29H34O5S
Molecular Weight494.65 g/mol
Exact Mass494.21
IUPAC Name[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
SMILESCCS[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H34O5S/c1-2-35-29-28(33-21-24-16-10-5-11-17-24)27(32-20-23-14-8-4-9-15-23)26(25(18-30)34-29)31-19-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyAZQPSLVUJGSMNT-RQKPWJHBSA-N
XLogP5.21
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 6610885) is [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is CCS[C@@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is AZQPSLVUJGSMNT-RQKPWJHBSA-N. The full InChI is InChI=1S/C29H34O5S/c1-2-35-29-28(33-21-24-16-10-5-11-17-24)27(32-20-23-14-8-4-9-15-23)26(25(18-30)34-29)31-19-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 494.65 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 6610885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).