[(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate

C17H26O7 — CID 58503391

IUPAC[(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(CCC(C)=O)OC(C)=O
InChIInChI=1S/C17H26O7/c1-10(18)6-7-13-17(22-12(3)20,9-8-11(2)19)14-15(21-13)24-16(4,5)23-14/h13-15H,6-9H2,1-5H3/t13-,14+,15-,17+/m1/s1
InChIKeyZACOLKZRTJOHGX-DLTWYDFYSA-N
MW342.39 g/mol
LogP1.90
Rot. Bonds7

About [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate

[(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 58503391) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID58503391
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(CCC(C)=O)OC(C)=O
InChIInChI=1S/C17H26O7/c1-10(18)6-7-13-17(22-12(3)20,9-8-11(2)19)14-15(21-13)24-16(4,5)23-14/h13-15H,6-9H2,1-5H3/t13-,14+,15-,17+/m1/s1
InChIKeyZACOLKZRTJOHGX-DLTWYDFYSA-N
XLogP1.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate (CID 58503391) is [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate is CC(=O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(CCC(C)=O)OC(C)=O.
What is the InChIKey of [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is ZACOLKZRTJOHGX-DLTWYDFYSA-N. The full InChI is InChI=1S/C17H26O7/c1-10(18)6-7-13-17(22-12(3)20,9-8-11(2)19)14-15(21-13)24-16(4,5)23-14/h13-15H,6-9H2,1-5H3/t13-,14+,15-,17+/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 342.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 58503391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).