1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone

C10H16O5 — CID 23383175

IUPAC1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone
SMILESCO[C@@H]1O[C@H](C(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O5/c1-5(11)6-7-8(9(12-4)13-6)15-10(2,3)14-7/h6-9H,1-4H3/t6-,7-,8-,9-/m1/s1
InChIKeyLZWOIRQYZWWKRX-FNCVBFRFSA-N
MW216.23 g/mol
LogP0.47
Rot. Bonds2

About 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone

1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone (PubChem CID 23383175) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone
PubChem CID23383175
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone
SMILESCO[C@@H]1O[C@H](C(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O5/c1-5(11)6-7-8(9(12-4)13-6)15-10(2,3)14-7/h6-9H,1-4H3/t6-,7-,8-,9-/m1/s1
InChIKeyLZWOIRQYZWWKRX-FNCVBFRFSA-N
XLogP0.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone?
The IUPAC name of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone (CID 23383175) is 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone?
The canonical SMILES for 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone is CO[C@@H]1O[C@H](C(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone?
The InChIKey is LZWOIRQYZWWKRX-FNCVBFRFSA-N. The full InChI is InChI=1S/C10H16O5/c1-5(11)6-7-8(9(12-4)13-6)15-10(2,3)14-7/h6-9H,1-4H3/t6-,7-,8-,9-/m1/s1.
What are the key properties of 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone?
1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone has a molecular weight of 216.23 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanone is sourced from PubChem (CID 23383175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).