[(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate

C20H32O7 — CID 88971765

IUPAC[(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1O[C@H](C2COC(CC)(CC)O2)[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C20H32O7/c1-7-19(8-2)22-11-13(25-19)14-15-16(27-20(9-3,10-4)26-15)18(23-14)24-17(21)12(5)6/h13-16,18H,5,7-11H2,1-4,6H3/t13?,14-,15+,16+,18?/m1/s1
InChIKeyDAWUGMGGKDPGAH-PLQZLIEUSA-N
MW384.47 g/mol
LogP3.06
Rot. Bonds7

About [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate

[(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate (PubChem CID 88971765) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate
PubChem CID88971765
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Name[(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1O[C@H](C2COC(CC)(CC)O2)[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C20H32O7/c1-7-19(8-2)22-11-13(25-19)14-15-16(27-20(9-3,10-4)26-15)18(23-14)24-17(21)12(5)6/h13-16,18H,5,7-11H2,1-4,6H3/t13?,14-,15+,16+,18?/m1/s1
InChIKeyDAWUGMGGKDPGAH-PLQZLIEUSA-N
XLogP3.06
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate (CID 88971765) is [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1O[C@H](C2COC(CC)(CC)O2)[C@@H]2OC(CC)(CC)O[C@H]12.
What is the InChIKey of [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate?
The InChIKey is DAWUGMGGKDPGAH-PLQZLIEUSA-N. The full InChI is InChI=1S/C20H32O7/c1-7-19(8-2)22-11-13(25-19)14-15-16(27-20(9-3,10-4)26-15)18(23-14)24-17(21)12(5)6/h13-16,18H,5,7-11H2,1-4,6H3/t13?,14-,15+,16+,18?/m1/s1.
What are the key properties of [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate?
[(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate has a molecular weight of 384.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88971765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).