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

C32H36O8S — CID 11444611

IUPAC3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCCS[C@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H36O8S/c1-2-41-32-31(39-21-25-16-10-5-11-17-25)30(38-20-24-14-8-4-9-15-24)29(37-19-23-12-6-3-7-13-23)26(40-32)22-36-28(35)18-27(33)34/h3-17,26,29-32H,2,18-22H2,1H3,(H,33,34)/t26-,29-,30+,31+,32-/m1/s1
InChIKeyKGNBBYBCXLYYIX-GIMGQEMRSA-N
MW580.70 g/mol
LogP5.24
Rot. Bonds15

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

3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 11444611) has the molecular formula C32H36O8S and a molecular weight of 580.70 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID11444611
Molecular FormulaC32H36O8S
Molecular Weight580.70 g/mol
Exact Mass580.21
IUPAC Name3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
SMILESCCS[C@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H36O8S/c1-2-41-32-31(39-21-25-16-10-5-11-17-25)30(38-20-24-14-8-4-9-15-24)29(37-19-23-12-6-3-7-13-23)26(40-32)22-36-28(35)18-27(33)34/h3-17,26,29-32H,2,18-22H2,1H3,(H,33,34)/t26-,29-,30+,31+,32-/m1/s1
InChIKeyKGNBBYBCXLYYIX-GIMGQEMRSA-N
XLogP5.24
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
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
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 71579034
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 10789545
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
CID 101181332
[(2R,3R,4S,5R,6R)-6-acetylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 14802769
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 122365994
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 122376699
(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11115680
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24813283

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 11444611) is 3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid is CCS[C@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is KGNBBYBCXLYYIX-GIMGQEMRSA-N. The full InChI is InChI=1S/C32H36O8S/c1-2-41-32-31(39-21-25-16-10-5-11-17-25)30(38-20-24-14-8-4-9-15-24)29(37-19-23-12-6-3-7-13-23)26(40-32)22-36-28(35)18-27(33)34/h3-17,26,29-32H,2,18-22H2,1H3,(H,33,34)/t26-,29-,30+,31+,32-/m1/s1.
What are the key properties of 3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid?
3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 580.70 g/mol, XLogP of 5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 11444611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).