(4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C9H16O3 — CID 59079572

IUPAC(4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCC1OC[C@@H]2OC[C@@H](C)C[C@@H]2O1
InChIInChI=1S/C9H16O3/c1-6-3-8-9(11-4-6)5-10-7(2)12-8/h6-9H,3-5H2,1-2H3/t6-,7?,8-,9-/m0/s1
InChIKeyZJCPXSURRSCJKT-IVNRMCIBSA-N
MW172.22 g/mol
LogP1.17
Rot. Bonds

About (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 59079572) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID59079572
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCC1OC[C@@H]2OC[C@@H](C)C[C@@H]2O1
InChIInChI=1S/C9H16O3/c1-6-3-8-9(11-4-6)5-10-7(2)12-8/h6-9H,3-5H2,1-2H3/t6-,7?,8-,9-/m0/s1
InChIKeyZJCPXSURRSCJKT-IVNRMCIBSA-N
XLogP1.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 58839769
methyl (2R,4R,4aS,6S,8aR)-2,6-dimethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
CID 125036222
(2S,4R)-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]oxolane-3,4-diol
CID 129085380
(4aR,7S,8R,8aS)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 91271052
2,4-dimethyl-1,3-dioxolane;methane
CID 162253939
(2R,4aR,6S,7R,8R,8aS)-2,6,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 58743215
2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620816
(1R,3R,4S,8R,10S)-4,10-dimethyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one
CID 90476392
4-methyl-2,6-bis(oxiran-2-yl)-1,3-dioxane
CID 87377535
1,4-dimethylcyclohexane;2,5-dimethyl-1,3-dioxane;ethane
CID 144529308
4-methyloxolan-2-ol
CID 11007834
2-fluoro-4-methyloxolane
CID 57195800

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 59079572) is (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CC1OC[C@@H]2OC[C@@H](C)C[C@@H]2O1.
What is the InChIKey of (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is ZJCPXSURRSCJKT-IVNRMCIBSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-3-8-9(11-4-6)5-10-7(2)12-8/h6-9H,3-5H2,1-2H3/t6-,7?,8-,9-/m0/s1.
What are the key properties of (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 172.22 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 59079572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).