5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one

C9H14O3 — CID 149444952

IUPAC5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one
SMILESCC1(C)CCC2OC(=O)CC2O1
InChIInChI=1S/C9H14O3/c1-9(2)4-3-6-7(12-9)5-8(10)11-6/h6-7H,3-5H2,1-2H3
InChIKeyYWMOTEFZQDCCOH-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds

About 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one

5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one (PubChem CID 149444952) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one
PubChem CID149444952
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one
SMILESCC1(C)CCC2OC(=O)CC2O1
InChIInChI=1S/C9H14O3/c1-9(2)4-3-6-7(12-9)5-8(10)11-6/h6-7H,3-5H2,1-2H3
InChIKeyYWMOTEFZQDCCOH-UHFFFAOYSA-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

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Related Compounds

(3R,4aS,7aS)-3-hexadecyl-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 52944481
(3S,4aS,7aS)-3-Hexadecyl-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one
CID 49831496
(3aS,5R,7aS)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 11789446
(3aS,7aS)-7a-methoxy-3a-methyl-3,5,6,7-tetrahydrofuro[3,2-b]pyran-2-one
CID 101836849
(3aR,5R,7aR)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 132551379
(3S,3aS,7R,7aR)-7-iodo-3-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 134989246
(3aS,7aS)-3a,5,5-trimethyl-3,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 135036920
(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 139260404
9-[(3S,4aR,7aR)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
CID 101563981
9-[(3S,4aS,7aS)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
CID 101563982
(3S,4aR,7aR)-3-(8-hydroperoxyoctyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 101563985
(3S,4aS,7aS)-3-(8-hydroperoxyoctyl)-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 101563986

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one?
The IUPAC name of 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one (CID 149444952) is 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one.
What is the SMILES notation for 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one?
The canonical SMILES for 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one is CC1(C)CCC2OC(=O)CC2O1.
What is the InChIKey of 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one?
The InChIKey is YWMOTEFZQDCCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)4-3-6-7(12-9)5-8(10)11-6/h6-7H,3-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one?
5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[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 5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one is sourced from PubChem (CID 149444952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).