methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C25H29NO12S — CID 135012307

IUPACmethyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H29NO12S/c1-13(27)26-20-18(37-24(26)32)11-25(23(31)33-5,39-17-9-7-6-8-10-17)38-22(20)21(36-16(4)30)19(35-15(3)29)12-34-14(2)28/h6-10,18-22H,11-12H2,1-5H3/t18-,19-,20-,21-,22?,25-/m1/s1
InChIKeyCVMYPHWPKCZUMN-YSTIYCTESA-N
MW567.57 g/mol
LogP1.60
Rot. Bonds9

About methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 135012307) has the molecular formula C25H29NO12S and a molecular weight of 567.57 g/mol. Its IUPAC name is methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID135012307
Molecular FormulaC25H29NO12S
Molecular Weight567.57 g/mol
Exact Mass567.14
IUPAC Namemethyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C25H29NO12S/c1-13(27)26-20-18(37-24(26)32)11-25(23(31)33-5,39-17-9-7-6-8-10-17)38-22(20)21(36-16(4)30)19(35-15(3)29)12-34-14(2)28/h6-10,18-22H,11-12H2,1-5H3/t18-,19-,20-,21-,22?,25-/m1/s1
InChIKeyCVMYPHWPKCZUMN-YSTIYCTESA-N
XLogP1.60
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 135012307) is methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is CVMYPHWPKCZUMN-YSTIYCTESA-N. The full InChI is InChI=1S/C25H29NO12S/c1-13(27)26-20-18(37-24(26)32)11-25(23(31)33-5,39-17-9-7-6-8-10-17)38-22(20)21(36-16(4)30)19(35-15(3)29)12-34-14(2)28/h6-10,18-22H,11-12H2,1-5H3/t18-,19-,20-,21-,22?,25-/m1/s1.
What are the key properties of methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 567.57 g/mol, XLogP of 1.60, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aR)-3-acetyl-2-oxo-6-phenylsulfanyl-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 135012307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).