(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

C17H29NO5 — CID 11973832

IUPAC(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCCCCCCCCO[C@H]1C[C@H]2[C@H](OC(=O)N2C(C)=O)[C@H](C)O1
InChIInChI=1S/C17H29NO5/c1-4-5-6-7-8-9-10-21-15-11-14-16(12(2)22-15)23-17(20)18(14)13(3)19/h12,14-16H,4-11H2,1-3H3/t12-,14-,15+,16+/m0/s1
InChIKeyKCRPQHYAAFEBBA-ARLBYUKCSA-N
MW327.42 g/mol
LogP3.23
Rot. Bonds8

About (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 11973832) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
PubChem CID11973832
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCCCCCCCCO[C@H]1C[C@H]2[C@H](OC(=O)N2C(C)=O)[C@H](C)O1
InChIInChI=1S/C17H29NO5/c1-4-5-6-7-8-9-10-21-15-11-14-16(12(2)22-15)23-17(20)18(14)13(3)19/h12,14-16H,4-11H2,1-3H3/t12-,14-,15+,16+/m0/s1
InChIKeyKCRPQHYAAFEBBA-ARLBYUKCSA-N
XLogP3.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (CID 11973832) is (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is CCCCCCCCO[C@H]1C[C@H]2[C@H](OC(=O)N2C(C)=O)[C@H](C)O1.
What is the InChIKey of (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is KCRPQHYAAFEBBA-ARLBYUKCSA-N. The full InChI is InChI=1S/C17H29NO5/c1-4-5-6-7-8-9-10-21-15-11-14-16(12(2)22-15)23-17(20)18(14)13(3)19/h12,14-16H,4-11H2,1-3H3/t12-,14-,15+,16+/m0/s1.
What are the key properties of (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 327.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-octoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 11973832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).