1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol

C12H22O5 — CID 135037665

IUPAC1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
SMILESCC[C@@]1(C)O[C@H](C(O)CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H22O5/c1-5-12(4)10-9(15-11(2,3)17-10)8(16-12)7(14)6-13/h7-10,13-14H,5-6H2,1-4H3/t7?,8-,9-,10-,12-/m1/s1
InChIKeyWWNWCFUPPROCSO-BOMQDIOLSA-N
MW246.30 g/mol
LogP0.43
Rot. Bonds3

About 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol

1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol (PubChem CID 135037665) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
PubChem CID135037665
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
SMILESCC[C@@]1(C)O[C@H](C(O)CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H22O5/c1-5-12(4)10-9(15-11(2,3)17-10)8(16-12)7(14)6-13/h7-10,13-14H,5-6H2,1-4H3/t7?,8-,9-,10-,12-/m1/s1
InChIKeyWWNWCFUPPROCSO-BOMQDIOLSA-N
XLogP0.43
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol (CID 135037665) is 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol is CC[C@@]1(C)O[C@H](C(O)CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol?
The InChIKey is WWNWCFUPPROCSO-BOMQDIOLSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-12(4)10-9(15-11(2,3)17-10)8(16-12)7(14)6-13/h7-10,13-14H,5-6H2,1-4H3/t7?,8-,9-,10-,12-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol?
1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol has a molecular weight of 246.30 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-4-ethyl-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol is sourced from PubChem (CID 135037665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).