[(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

C29H28ClNO6S — CID 11953768

IUPAC[(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
SMILESO=C(CCl)O[C@H]1[C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C29H28ClNO6S/c30-16-24(32)36-26-23(19-34-18-21-12-6-2-7-13-21)35-28(38-22-14-8-3-9-15-22)25-27(26)37-29(33)31(25)17-20-10-4-1-5-11-20/h1-15,23,25-28H,16-19H2/t23-,25-,26-,27-,28+/m1/s1
InChIKeySBQKCOYANQOYLY-LZEBPPIWSA-N
MW554.06 g/mol
LogP5.26
Rot. Bonds10

About [(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

[(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 (PubChem CID 11953768) has the molecular formula C29H28ClNO6S and a molecular weight of 554.06 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11953768
Molecular FormulaC29H28ClNO6S
Molecular Weight554.06 g/mol
Exact Mass553.13
IUPAC Name[(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
SMILESO=C(CCl)O[C@H]1[C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C29H28ClNO6S/c30-16-24(32)36-26-23(19-34-18-21-12-6-2-7-13-21)35-28(38-22-14-8-3-9-15-22)25-27(26)37-29(33)31(25)17-20-10-4-1-5-11-20/h1-15,23,25-28H,16-19H2/t23-,25-,26-,27-,28+/m1/s1
InChIKeySBQKCOYANQOYLY-LZEBPPIWSA-N
XLogP5.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(CCl)O[C@H]1[C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is SBQKCOYANQOYLY-LZEBPPIWSA-N. The full InChI is InChI=1S/C29H28ClNO6S/c30-16-24(32)36-26-23(19-34-18-21-12-6-2-7-13-21)35-28(38-22-14-8-3-9-15-22)25-27(26)37-29(33)31(25)17-20-10-4-1-5-11-20/h1-15,23,25-28H,16-19H2/t23-,25-,26-,27-,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 554.06 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11953768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).