[(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate

C38H40O6S — CID 161127711

IUPAC[(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
SMILESCCS[C@@H]1OC(COCc2ccccc2)[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)C1OCc1ccccc1
InChIInChI=1S/C38H40O6S/c1-3-45-37-36(41-23-28-16-8-5-9-17-28)26(2)35(34(43-37)25-40-22-27-14-6-4-7-15-27)44-38(39)42-24-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33/h4-21,26,33-37H,3,22-25H2,1-2H3/t26-,34?,35+,36?,37-/m0/s1
InChIKeyJFWQGEZXALPTLN-XLRZBGBUSA-N
MW624.80 g/mol
LogP8.24
Rot. Bonds12

About [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate

[(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate (PubChem CID 161127711) has the molecular formula C38H40O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
PubChem CID161127711
Molecular FormulaC38H40O6S
Molecular Weight624.80 g/mol
Exact Mass624.25
IUPAC Name[(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
SMILESCCS[C@@H]1OC(COCc2ccccc2)[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)C1OCc1ccccc1
InChIInChI=1S/C38H40O6S/c1-3-45-37-36(41-23-28-16-8-5-9-17-28)26(2)35(34(43-37)25-40-22-27-14-6-4-7-15-27)44-38(39)42-24-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33/h4-21,26,33-37H,3,22-25H2,1-2H3/t26-,34?,35+,36?,37-/m0/s1
InChIKeyJFWQGEZXALPTLN-XLRZBGBUSA-N
XLogP8.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 155886627
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 122365994
methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 101383912
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate
CID 11308252
[2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
CID 135078190
[(2S,3R,4S,5R,6R)-2-(5-tert-butyl-2-methylphenyl)sulfanyl-5-hydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
CID 71245068
(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 146033274
(3S,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 70898350
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 122376699

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate?
The IUPAC name of [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate (CID 161127711) is [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate.
What is the SMILES notation for [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate?
The canonical SMILES for [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate is CCS[C@@H]1OC(COCc2ccccc2)[C@H](OC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)C1OCc1ccccc1.
What is the InChIKey of [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate?
The InChIKey is JFWQGEZXALPTLN-XLRZBGBUSA-N. The full InChI is InChI=1S/C38H40O6S/c1-3-45-37-36(41-23-28-16-8-5-9-17-28)26(2)35(34(43-37)25-40-22-27-14-6-4-7-15-27)44-38(39)42-24-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33/h4-21,26,33-37H,3,22-25H2,1-2H3/t26-,34?,35+,36?,37-/m0/s1.
What are the key properties of [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate?
[(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate has a molecular weight of 624.80 g/mol, XLogP of 8.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate is sourced from PubChem (CID 161127711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).