[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C44H42O8S — CID 155886627

IUPAC[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCCSC1OC(COCc2ccccc2)C(OC(=O)OCC2c3ccccc3-c3ccccc32)C(OCc2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C44H42O8S/c1-2-53-43-41(51-42(45)32-20-10-5-11-21-32)40(48-27-31-18-8-4-9-19-31)39(38(50-43)29-47-26-30-16-6-3-7-17-30)52-44(46)49-28-37-35-24-14-12-22-33(35)34-23-13-15-25-36(34)37/h3-25,37-41,43H,2,26-29H2,1H3
InChIKeyXIBAURCVNLJBSH-UHFFFAOYSA-N
MW730.88 g/mol
LogP8.83
Rot. Bonds14

About [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 155886627) has the molecular formula C44H42O8S and a molecular weight of 730.88 g/mol. Its IUPAC name is [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID155886627
Molecular FormulaC44H42O8S
Molecular Weight730.88 g/mol
Exact Mass730.26
IUPAC Name[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCCSC1OC(COCc2ccccc2)C(OC(=O)OCC2c3ccccc3-c3ccccc32)C(OCc2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C44H42O8S/c1-2-53-43-41(51-42(45)32-20-10-5-11-21-32)40(48-27-31-18-8-4-9-19-31)39(38(50-43)29-47-26-30-16-6-3-7-17-30)52-44(46)49-28-37-35-24-14-12-22-33(35)34-23-13-15-25-36(34)37/h3-25,37-41,43H,2,26-29H2,1H3
InChIKeyXIBAURCVNLJBSH-UHFFFAOYSA-N
XLogP8.83
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.88
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 122365994
[(3R,4S,6S)-6-ethylsulfanyl-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
CID 161127711
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10996757
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937302
methyl (2R,3S,4S,5R,6S)-6-ethylsulfanyl-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 101383912
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(4-chlorophenyl) [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] carbonate
CID 11308252
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
CID 11479866
[(2R,3R,4S,5R,6S)-6-[[(3aR,4S,6R,7R,7aS)-4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101179119
1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate
CID 102237761

Frequently Asked Questions

What is the IUPAC name of [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 155886627) is [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CCSC1OC(COCc2ccccc2)C(OC(=O)OCC2c3ccccc3-c3ccccc32)C(OCc2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is XIBAURCVNLJBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O8S/c1-2-53-43-41(51-42(45)32-20-10-5-11-21-32)40(48-27-31-18-8-4-9-19-31)39(38(50-43)29-47-26-30-16-6-3-7-17-30)52-44(46)49-28-37-35-24-14-12-22-33(35)34-23-13-15-25-36(34)37/h3-25,37-41,43H,2,26-29H2,1H3.
What are the key properties of [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 730.88 g/mol, XLogP of 8.83, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethylsulfanyl-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 155886627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).