(3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one

C11H16O5 — CID 166444157

IUPAC(3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one
SMILESCC(=O)C1(C)CC[C@]2(C)OC(=O)O[C@]2(C)O1
InChIInChI=1S/C11H16O5/c1-7(12)9(2)5-6-10(3)11(4,16-9)15-8(13)14-10/h5-6H2,1-4H3/t9?,10-,11+/m0/s1
InChIKeyKTOXYWTXAGMCLL-QXXIUIOUSA-N
MW228.24 g/mol
LogP1.79
Rot. Bonds1

About (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one

(3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one (PubChem CID 166444157) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one
PubChem CID166444157
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one
SMILESCC(=O)C1(C)CC[C@]2(C)OC(=O)O[C@]2(C)O1
InChIInChI=1S/C11H16O5/c1-7(12)9(2)5-6-10(3)11(4,16-9)15-8(13)14-10/h5-6H2,1-4H3/t9?,10-,11+/m0/s1
InChIKeyKTOXYWTXAGMCLL-QXXIUIOUSA-N
XLogP1.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one with MolForge

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Related Compounds

2,2,8,8-Tetrapentyl-1,9-dioxaspiro[4.5]decan-10-one
CID 11575736
4,4-Dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
CID 142913867
methyl 3-[(10R)-8,8,10-trimethyl-1,4,9-trioxaspiro[4.5]decan-10-yl]propanoate
CID 11277288
Methyl 2-methoxy-1-oxaspiro[4.5]decane-2-carboxylate
CID 13052826

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one?
The IUPAC name of (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one (CID 166444157) is (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one.
What is the SMILES notation for (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one?
The canonical SMILES for (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one is CC(=O)C1(C)CC[C@]2(C)OC(=O)O[C@]2(C)O1.
What is the InChIKey of (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one?
The InChIKey is KTOXYWTXAGMCLL-QXXIUIOUSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(12)9(2)5-6-10(3)11(4,16-9)15-8(13)14-10/h5-6H2,1-4H3/t9?,10-,11+/m0/s1.
What are the key properties of (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one?
(3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one has a molecular weight of 228.24 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-acetyl-3a,5,7a-trimethyl-6,7-dihydro-[1,3]dioxolo[4,5-b]pyran-2-one is sourced from PubChem (CID 166444157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).