[(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate

C29H29NO6S — CID 91311273

IUPAC[(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
SMILESCC(=O)O[C@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C2[C@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C29H29NO6S/c1-20(31)34-26-24(19-33-18-22-13-7-3-8-14-22)35-28(37-23-15-9-4-10-16-23)25-27(26)36-29(32)30(25)17-21-11-5-2-6-12-21/h2-16,24-28H,17-19H2,1H3/t24?,25?,26-,27+,28-/m0/s1
InChIKeyKEAQWGSZJFMAQA-GYFFGYLLSA-N
MW519.62 g/mol
LogP5.04
Rot. Bonds9

About [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate

[(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate (PubChem CID 91311273) has the molecular formula C29H29NO6S and a molecular weight of 519.62 g/mol. Its IUPAC name is [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate.

Molecular Properties

Compound Name[(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
PubChem CID91311273
Molecular FormulaC29H29NO6S
Molecular Weight519.62 g/mol
Exact Mass519.17
IUPAC Name[(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
SMILESCC(=O)O[C@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C2[C@H]1OC(=O)N2Cc1ccccc1
InChIInChI=1S/C29H29NO6S/c1-20(31)34-26-24(19-33-18-22-13-7-3-8-14-22)35-28(37-23-15-9-4-10-16-23)25-27(26)36-29(32)30(25)17-21-11-5-2-6-12-21/h2-16,24-28H,17-19H2,1H3/t24?,25?,26-,27+,28-/m0/s1
InChIKeyKEAQWGSZJFMAQA-GYFFGYLLSA-N
XLogP5.04
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[[3-Acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
CID 91413305
[[4-[(3,5-Difluorophenyl)methyl]-3-methyl-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
CID 143547383
(2R,3S,4R,5R,6S)-4-(Benzyloxy)-2-((benzyloxy)methyl)-5-(1,3-dioxoisoindolin-2-yl)-6-(phenylthio)tetrahydro-2H-pyran-3-yl acetate
CID 11082684
[(3aR,4S,6R,7S,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] 2-chloroacetate
CID 11953768
Phenyl 4-O-acetyl-3,6-di-O-benzyl-2-deoxy-2-phthalimido-b-D-thioglucopyranoside
CID 85392515
(3aR,4S,6R,7S,7aR)-3-benzyl-7-hydroxy-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 101452870
(3aR,4S,6R,7S,7aR)-3-acetyl-4-ethylsulfanyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 101743428
(3aR,4S,6R,7S,7aR)-3-benzyl-4-(4-methylphenyl)sulfanyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 101858169
(3aR,6S,7R,7aR)-7-(benzyloxy)-1,3a-dimethyl-6-(p-tolylthio)hexahydro-2H-pyrano[4,3-d]oxazol-2-one
CID 134822674
tert-butyl (3R,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate
CID 134872120
tert-butyl (3S,5S,6R)-2-oxo-5,6-diphenyl-3-phenylsulfanylmorpholine-4-carboxylate
CID 134918410
Phenyl N-Benzyl-2-amino-4,6-O-benzylidene-2-N,3-O-carbonyl-2-deoxy-1-thio-beta-D-glucopyranoside
CID 91659125

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The IUPAC name of [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate (CID 91311273) is [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate.
What is the SMILES notation for [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The canonical SMILES for [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate is CC(=O)O[C@H]1C(COCc2ccccc2)O[C@@H](Sc2ccccc2)C2[C@H]1OC(=O)N2Cc1ccccc1.
What is the InChIKey of [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The InChIKey is KEAQWGSZJFMAQA-GYFFGYLLSA-N. The full InChI is InChI=1S/C29H29NO6S/c1-20(31)34-26-24(19-33-18-22-13-7-3-8-14-22)35-28(37-23-15-9-4-10-16-23)25-27(26)36-29(32)30(25)17-21-11-5-2-6-12-21/h2-16,24-28H,17-19H2,1H3/t24?,25?,26-,27+,28-/m0/s1.
What are the key properties of [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
[(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate has a molecular weight of 519.62 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R,7aR)-3-benzyl-2-oxo-6-(phenylmethoxymethyl)-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate is sourced from PubChem (CID 91311273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).