(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one

C17H23NO4 — CID 102328805

IUPAC(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESCC(C)O[C@H]1C[C@@]2(C)[C@@H](CO1)OC(=O)N2Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-12(2)21-15-9-17(3)14(11-20-15)22-16(19)18(17)10-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyHHZQRXJHOXOMBP-VYDXJSESSA-N
MW305.37 g/mol
LogP2.94
Rot. Bonds4

About (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one

(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 102328805) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
PubChem CID102328805
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESCC(C)O[C@H]1C[C@@]2(C)[C@@H](CO1)OC(=O)N2Cc1ccccc1
InChIInChI=1S/C17H23NO4/c1-12(2)21-15-9-17(3)14(11-20-15)22-16(19)18(17)10-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyHHZQRXJHOXOMBP-VYDXJSESSA-N
XLogP2.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one (CID 102328805) is (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one is CC(C)O[C@H]1C[C@@]2(C)[C@@H](CO1)OC(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is HHZQRXJHOXOMBP-VYDXJSESSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(2)21-15-9-17(3)14(11-20-15)22-16(19)18(17)10-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t14-,15+,17+/m1/s1.
What are the key properties of (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 305.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 102328805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).