1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one

C11H18O5 — CID 14215242

IUPAC1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one
SMILESCC(=O)CC1OC(CO)C2OC(C)(C)OC12
InChIInChI=1S/C11H18O5/c1-6(13)4-7-9-10(8(5-12)14-7)16-11(2,3)15-9/h7-10,12H,4-5H2,1-3H3
InChIKeyYJFGVLVZECZVRP-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.25
Rot. Bonds3

About 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one

1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one (PubChem CID 14215242) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one
PubChem CID14215242
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one
SMILESCC(=O)CC1OC(CO)C2OC(C)(C)OC12
InChIInChI=1S/C11H18O5/c1-6(13)4-7-9-10(8(5-12)14-7)16-11(2,3)15-9/h7-10,12H,4-5H2,1-3H3
InChIKeyYJFGVLVZECZVRP-UHFFFAOYSA-N
XLogP0.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one?
The IUPAC name of 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one (CID 14215242) is 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one?
The canonical SMILES for 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one is CC(=O)CC1OC(CO)C2OC(C)(C)OC12.
What is the InChIKey of 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one?
The InChIKey is YJFGVLVZECZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-6(13)4-7-9-10(8(5-12)14-7)16-11(2,3)15-9/h7-10,12H,4-5H2,1-3H3.
What are the key properties of 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one?
1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one has a molecular weight of 230.26 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one is sourced from PubChem (CID 14215242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).