(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

C8H12O4 — CID 70005143

IUPAC(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C8H12O4/c1-4-5(9)6-7(10-4)12-8(2,3)11-6/h4,6-7H,1-3H3/t4-,6+,7+/m0/s1
InChIKeyBSKVZFQUDNKCOP-UBKIQSJTSA-N
MW172.18 g/mol
LogP0.45
Rot. Bonds

About (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one

(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (PubChem CID 70005143) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
PubChem CID70005143
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
SMILESC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C8H12O4/c1-4-5(9)6-7(10-4)12-8(2,3)11-6/h4,6-7H,1-3H3/t4-,6+,7+/m0/s1
InChIKeyBSKVZFQUDNKCOP-UBKIQSJTSA-N
XLogP0.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The IUPAC name of (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one (CID 70005143) is (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one.
What is the SMILES notation for (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The canonical SMILES for (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1=O.
What is the InChIKey of (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
The InChIKey is BSKVZFQUDNKCOP-UBKIQSJTSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5(9)6-7(10-4)12-8(2,3)11-6/h4,6-7H,1-3H3/t4-,6+,7+/m0/s1.
What are the key properties of (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one?
(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one has a molecular weight of 172.18 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one is sourced from PubChem (CID 70005143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).