4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

C11H18O6 — CID 20580573

IUPAC4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCC1C(=O)OC2C(C(O)CO)OC(C)(C)OC12
InChIInChI=1S/C11H18O6/c1-5-7-9(15-10(5)14)8(6(13)4-12)17-11(2,3)16-7/h5-9,12-13H,4H2,1-3H3
InChIKeyKQVIMOLXAJDPEO-UHFFFAOYSA-N
MW246.26 g/mol
LogP-0.58
Rot. Bonds2

About 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one

4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (PubChem CID 20580573) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.

Molecular Properties

Compound Name4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
PubChem CID20580573
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
SMILESCC1C(=O)OC2C(C(O)CO)OC(C)(C)OC12
InChIInChI=1S/C11H18O6/c1-5-7-9(15-10(5)14)8(6(13)4-12)17-11(2,3)16-7/h5-9,12-13H,4H2,1-3H3
InChIKeyKQVIMOLXAJDPEO-UHFFFAOYSA-N
XLogP-0.58
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The IUPAC name of 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one (CID 20580573) is 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one.
What is the SMILES notation for 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The canonical SMILES for 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is CC1C(=O)OC2C(C(O)CO)OC(C)(C)OC12.
What is the InChIKey of 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
The InChIKey is KQVIMOLXAJDPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-7-9(15-10(5)14)8(6(13)4-12)17-11(2,3)16-7/h5-9,12-13H,4H2,1-3H3.
What are the key properties of 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one?
4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one has a molecular weight of 246.26 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one is sourced from PubChem (CID 20580573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).