3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one

C9H14O3 — CID 551266

IUPAC3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
SMILESCC1CC2OCCCC2OC1=O
InChIInChI=1S/C9H14O3/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h6-8H,2-5H2,1H3
InChIKeyPKYDNZPMHUXYOF-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds

About 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one

3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one (PubChem CID 551266) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one.

Molecular Properties

Compound Name3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
PubChem CID551266
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
SMILESCC1CC2OCCCC2OC1=O
InChIInChI=1S/C9H14O3/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h6-8H,2-5H2,1H3
InChIKeyPKYDNZPMHUXYOF-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
CID 551255
(4aR,8aR)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
CID 22214041
(4aS,8aR)-4a-methyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 134989504
8-Methyl-hexahydro-pyrano[3,2-b]pyran-2-one
CID 558894
(4aS,8aS)-4a-methyl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 11829867
Pyrano[3,2-b]pyran-2(3H)-one, hexahydro-, cis-
CID 91695606
(4R,5S)-6-ethyl-5-methoxy-3,4-dimethyloxan-2-one
CID 59229546
3,4,4a,7,8,8a-Hexahydropyrano[3,2-b]pyran-2,6-dione
CID 74406828
5-Methoxy-6-(2-methylpropyl)oxan-2-one;propane-2,2-diol
CID 153365029
(2R,3R,4aS,8S,8aS)-3,8-dimethyl-2-propyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one
CID 157725494
(1S,3R,5S,7R,9S,13S)-5-[(2S)-butan-2-yl]-13-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-one
CID 157910204
(8aS)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one
CID 167263618

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
The IUPAC name of 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one (CID 551266) is 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one.
What is the SMILES notation for 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
The canonical SMILES for 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one is CC1CC2OCCCC2OC1=O.
What is the InChIKey of 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
The InChIKey is PKYDNZPMHUXYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h6-8H,2-5H2,1H3.
What are the key properties of 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one?
3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-one is sourced from PubChem (CID 551266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).