(4S,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

C27H27NO5S — CID 90923673

IUPAC(4S,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
SMILESO=C1O[C@@H]2C([C@H](Sc3ccccc3)OC(COCc3ccccc3)[C@H]2O)N1Cc1ccccc1
InChIInChI=1S/C27H27NO5S/c29-24-22(18-31-17-20-12-6-2-7-13-20)32-26(34-21-14-8-3-9-15-21)23-25(24)33-27(30)28(23)16-19-10-4-1-5-11-19/h1-15,22-26,29H,16-18H2/t22?,23?,24-,25-,26+/m1/s1
InChIKeyNIGCNLSBUIOHDT-ICXCYDCKSA-N
MW477.58 g/mol
LogP4.47
Rot. Bonds8

About (4S,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

(4S,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 (PubChem CID 90923673) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is (4S,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.

Molecular Properties

Compound Name(4S,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
PubChem CID90923673
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name(4S,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
SMILESO=C1O[C@@H]2C([C@H](Sc3ccccc3)OC(COCc3ccccc3)[C@H]2O)N1Cc1ccccc1
InChIInChI=1S/C27H27NO5S/c29-24-22(18-31-17-20-12-6-2-7-13-20)32-26(34-21-14-8-3-9-15-21)23-25(24)33-27(30)28(23)16-19-10-4-1-5-11-19/h1-15,22-26,29H,16-18H2/t22?,23?,24-,25-,26+/m1/s1
InChIKeyNIGCNLSBUIOHDT-ICXCYDCKSA-N
XLogP4.47
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,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?
The IUPAC name of (4S,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 90923673) is (4S,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.
What is the SMILES notation for (4S,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?
The canonical SMILES for (4S,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 is O=C1O[C@@H]2C([C@H](Sc3ccccc3)OC(COCc3ccccc3)[C@H]2O)N1Cc1ccccc1.
What is the InChIKey of (4S,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?
The InChIKey is NIGCNLSBUIOHDT-ICXCYDCKSA-N. The full InChI is InChI=1S/C27H27NO5S/c29-24-22(18-31-17-20-12-6-2-7-13-20)32-26(34-21-14-8-3-9-15-21)23-25(24)33-27(30)28(23)16-19-10-4-1-5-11-19/h1-15,22-26,29H,16-18H2/t22?,23?,24-,25-,26+/m1/s1.
What are the key properties of (4S,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?
(4S,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 has a molecular weight of 477.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,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 is sourced from PubChem (CID 90923673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).