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

C15H23NO5 — CID 11973825

IUPAC(3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCC(=O)N1C(=O)O[C@H]2[C@H](C)O[C@@H](OC3CCCCC3)C[C@H]21
InChIInChI=1S/C15H23NO5/c1-9-14-12(16(10(2)17)15(18)21-14)8-13(19-9)20-11-6-4-3-5-7-11/h9,11-14H,3-8H2,1-2H3/t9-,12+,13-,14-/m0/s1
InChIKeyPATCBIZIWCHAEA-VZLIPTOUSA-N
MW297.35 g/mol
LogP2.21
Rot. Bonds2

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

(3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 11973825) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
PubChem CID11973825
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCC(=O)N1C(=O)O[C@H]2[C@H](C)O[C@@H](OC3CCCCC3)C[C@H]21
InChIInChI=1S/C15H23NO5/c1-9-14-12(16(10(2)17)15(18)21-14)8-13(19-9)20-11-6-4-3-5-7-11/h9,11-14H,3-8H2,1-2H3/t9-,12+,13-,14-/m0/s1
InChIKeyPATCBIZIWCHAEA-VZLIPTOUSA-N
XLogP2.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aS,4R,6S,7S,7aR)-6-ethoxy-7-iodo-1,4-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 134861516
(2S,4R,6S,7S,9R,10S)-4-ethoxy-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
CID 68392678
(2S,4R,6S,7S,9R,10S)-4,10-dimethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
CID 126546746
(4R)-4-methoxy-6,10-dimethyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
CID 134373062
(2S,4R,6S,7S,9R)-4-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
CID 169819851
[(3aR,4R,7R,7aS)-1-acetyl-6,7-diacetyloxy-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]methyl acetate
CID 10023222
[(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 11624938
(3R,7R,8R,9R)-8-(methoxymethoxy)-5,5-dimethyl-4,6,11-trioxa-1-azatricyclo[7.3.0.03,7]dodecan-12-one
CID 11644762
(3aS,4S,6S,7aS)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 11973824
(3aS,4S,6R,7aS)-6-cyclohexyloxy-4-methyl-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
CID 11973830
(3aS,4S,6R,7aS)-1-acetyl-4-methyl-6-prop-2-ynoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 11973831
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (CID 11973825) is (3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is CC(=O)N1C(=O)O[C@H]2[C@H](C)O[C@@H](OC3CCCCC3)C[C@H]21.
What is the InChIKey of (3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is PATCBIZIWCHAEA-VZLIPTOUSA-N. The full InChI is InChI=1S/C15H23NO5/c1-9-14-12(16(10(2)17)15(18)21-14)8-13(19-9)20-11-6-4-3-5-7-11/h9,11-14H,3-8H2,1-2H3/t9-,12+,13-,14-/m0/s1.
What are the key properties of (3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
(3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 297.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 11973825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).