(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one

C9H14O3 — CID 11008347

IUPAC(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
SMILESC[C@]12CCC(=O)O[C@@H]1CCCO2
InChIInChI=1S/C9H14O3/c1-9-5-4-8(10)12-7(9)3-2-6-11-9/h7H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyCRUGBNPJAFSRMR-APPZFPTMSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds

About (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one

(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one (PubChem CID 11008347) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
PubChem CID11008347
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
SMILESC[C@]12CCC(=O)O[C@@H]1CCCO2
InChIInChI=1S/C9H14O3/c1-9-5-4-8(10)12-7(9)3-2-6-11-9/h7H,2-6H2,1H3/t7-,9+/m1/s1
InChIKeyCRUGBNPJAFSRMR-APPZFPTMSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one with MolForge

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Related Compounds

(4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
CID 10976158
8a-methyl-2,3,4,4a,5,6,7,8-octahydrochromene
CID 58800826
7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one
CID 71343638
(1S,6R)-9,9-dimethyl-2-oxabicyclo[4.2.1]nonan-3-one
CID 98512039
(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one
CID 15379502
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
CID 19873304
(1R,4R,5S,8S,12S)-4,11,11,12-tetramethyl-7,13-dioxatetracyclo[6.3.1.11,4.05,12]tridecan-6-one
CID 102274911
(3aR,6aR)-3a-hydroxy-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10630599
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
2-(1-methylcyclohexyl)oxolane
CID 23594551

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one?
The IUPAC name of (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one (CID 11008347) is (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one.
What is the SMILES notation for (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one?
The canonical SMILES for (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one is C[C@]12CCC(=O)O[C@@H]1CCCO2.
What is the InChIKey of (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one?
The InChIKey is CRUGBNPJAFSRMR-APPZFPTMSA-N. The full InChI is InChI=1S/C9H14O3/c1-9-5-4-8(10)12-7(9)3-2-6-11-9/h7H,2-6H2,1H3/t7-,9+/m1/s1.
What are the key properties of (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one?
(4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one is sourced from PubChem (CID 11008347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).