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

C18H28O8 — CID 157457818

IUPAC(3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.CCC1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/2C9H14O4/c2*1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h2*5-7H,4H2,1-3H3/t2*5?,6-,7-/m11/s1
InChIKeyBTOLSIIUBPUSLL-BGLTXLKCSA-N
MW372.41 g/mol
LogP1.68
Rot. Bonds2

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

(3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 157457818) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is (3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID157457818
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name(3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.CCC1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/2C9H14O4/c2*1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h2*5-7H,4H2,1-3H3/t2*5?,6-,7-/m11/s1
InChIKeyBTOLSIIUBPUSLL-BGLTXLKCSA-N
XLogP1.68
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 157457818) is (3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCC1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.CCC1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is BTOLSIIUBPUSLL-BGLTXLKCSA-N. The full InChI is InChI=1S/2C9H14O4/c2*1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h2*5-7H,4H2,1-3H3/t2*5?,6-,7-/m11/s1.
What are the key properties of (3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 372.41 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 157457818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).