(3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one

C7H10O4 — CID 102170349

IUPAC(3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one
SMILESC[C@@H]1C[C@@H]2OC(=O)C[C@@H]2OO1
InChIInChI=1S/C7H10O4/c1-4-2-5-6(11-10-4)3-7(8)9-5/h4-6H,2-3H2,1H3/t4-,5+,6+/m1/s1
InChIKeyLHGUEWNNCZTICD-SRQIZXRXSA-N
MW158.15 g/mol
LogP0.41
Rot. Bonds

About (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one

(3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one (PubChem CID 102170349) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name(3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one
PubChem CID102170349
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one
SMILESC[C@@H]1C[C@@H]2OC(=O)C[C@@H]2OO1
InChIInChI=1S/C7H10O4/c1-4-2-5-6(11-10-4)3-7(8)9-5/h4-6H,2-3H2,1H3/t4-,5+,6+/m1/s1
InChIKeyLHGUEWNNCZTICD-SRQIZXRXSA-N
XLogP0.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one with MolForge

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Related Compounds

(3aR,7aR)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 14958068
(3aS,5R,7aS)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 11789446
(3aR)-7a-methoxy-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyran-2-one
CID 12190305
(3aS,7aS)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 21681720
7a-methoxy-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyran-2-one
CID 85986665
(3aR,5R,7aR)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 132551379
(3aS,7aR)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 134847286
3,3a,5,6,7,7a-Hexahydrofuro[3,2-b]pyran-2-one
CID 72741821
[(6R,7S,7aS)-7-acetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate
CID 139475922
2,3,3a,6,7,7a-Hexahydrofuro[3,2-b]pyran-5-one
CID 171737177
(3aS,5R,7aR)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 10997278
(5R)-7a-methoxy-5-methyl-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyran-2-one
CID 11672799

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one?
The IUPAC name of (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one (CID 102170349) is (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one.
What is the SMILES notation for (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one is C[C@@H]1C[C@@H]2OC(=O)C[C@@H]2OO1.
What is the InChIKey of (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one?
The InChIKey is LHGUEWNNCZTICD-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H10O4/c1-4-2-5-6(11-10-4)3-7(8)9-5/h4-6H,2-3H2,1H3/t4-,5+,6+/m1/s1.
What are the key properties of (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one?
(3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one has a molecular weight of 158.15 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,7aS)-3-methyl-4,4a,7,7a-tetrahydro-3H-furo[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 102170349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).