(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C9H14O5 — CID 14679615

IUPAC(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCOC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14O5/c1-9(2)13-6-5(4-11-3)12-8(10)7(6)14-9/h5-7H,4H2,1-3H3/t5-,6-,7-/m1/s1
InChIKeyXTRGSFSPFMFNCH-FSDSQADBSA-N
MW202.21 g/mol
LogP0.08
Rot. Bonds2

About (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 14679615) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID14679615
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCOC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14O5/c1-9(2)13-6-5(4-11-3)12-8(10)7(6)14-9/h5-7H,4H2,1-3H3/t5-,6-,7-/m1/s1
InChIKeyXTRGSFSPFMFNCH-FSDSQADBSA-N
XLogP0.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 14679615) is (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is COC[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is XTRGSFSPFMFNCH-FSDSQADBSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)13-6-5(4-11-3)12-8(10)7(6)14-9/h5-7H,4H2,1-3H3/t5-,6-,7-/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 202.21 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 14679615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).