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

C26H31NO6S — CID 71167499

IUPAC[(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C2[C@@H](OC(=O)N2Cc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO6S/c1-3-4-15-30-17-21-23(31-18(2)28)24-22(25(32-21)34-20-13-9-6-10-14-20)27(26(29)33-24)16-19-11-7-5-8-12-19/h5-14,21-25H,3-4,15-17H2,1-2H3/t21?,22?,23-,24-,25+/m1/s1
InChIKeyZFHXZJLVAUGTEL-ATLOBXFOSA-N
MW485.60 g/mol
LogP4.64
Rot. Bonds10

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

[(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate (PubChem CID 71167499) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is [(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate.

Molecular Properties

Compound Name[(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
PubChem CID71167499
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Name[(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C2[C@@H](OC(=O)N2Cc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO6S/c1-3-4-15-30-17-21-23(31-18(2)28)24-22(25(32-21)34-20-13-9-6-10-14-20)27(26(29)33-24)16-19-11-7-5-8-12-19/h5-14,21-25H,3-4,15-17H2,1-2H3/t21?,22?,23-,24-,25+/m1/s1
InChIKeyZFHXZJLVAUGTEL-ATLOBXFOSA-N
XLogP4.64
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The IUPAC name of [(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate (CID 71167499) is [(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-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,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The canonical SMILES for [(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate is CCCCOCC1O[C@@H](Sc2ccccc2)C2[C@@H](OC(=O)N2Cc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
The InChIKey is ZFHXZJLVAUGTEL-ATLOBXFOSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-3-4-15-30-17-21-23(31-18(2)28)24-22(25(32-21)34-20-13-9-6-10-14-20)27(26(29)33-24)16-19-11-7-5-8-12-19/h5-14,21-25H,3-4,15-17H2,1-2H3/t21?,22?,23-,24-,25+/m1/s1.
What are the key properties of [(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate?
[(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate has a molecular weight of 485.60 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate is sourced from PubChem (CID 71167499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).