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

C16H24O7 — CID 70667581

IUPAC[(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)CC[C@]1(OC(C)=O)C(CC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H24O7/c1-9(17)6-7-16(21-11(3)19)12(8-10(2)18)20-14-13(16)22-15(4,5)23-14/h12-14H,6-8H2,1-5H3/t12?,13-,14+,16-/m0/s1
InChIKeyIAXBJYPFXUZHLP-HUORLRHWSA-N
MW328.36 g/mol
LogP1.51
Rot. Bonds6

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

[(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate (PubChem CID 70667581) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate.

Molecular Properties

Compound Name[(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate
PubChem CID70667581
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name[(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate
SMILESCC(=O)CC[C@]1(OC(C)=O)C(CC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H24O7/c1-9(17)6-7-16(21-11(3)19)12(8-10(2)18)20-14-13(16)22-15(4,5)23-14/h12-14H,6-8H2,1-5H3/t12?,13-,14+,16-/m0/s1
InChIKeyIAXBJYPFXUZHLP-HUORLRHWSA-N
XLogP1.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-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,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate?
The IUPAC name of [(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate (CID 70667581) is [(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate.
What is the SMILES notation for [(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate?
The canonical SMILES for [(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate is CC(=O)CC[C@]1(OC(C)=O)C(CC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate?
The InChIKey is IAXBJYPFXUZHLP-HUORLRHWSA-N. The full InChI is InChI=1S/C16H24O7/c1-9(17)6-7-16(21-11(3)19)12(8-10(2)18)20-14-13(16)22-15(4,5)23-14/h12-14H,6-8H2,1-5H3/t12?,13-,14+,16-/m0/s1.
What are the key properties of [(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate?
[(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate has a molecular weight of 328.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-2,2-dimethyl-6-(3-oxobutyl)-5-(2-oxopropyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate is sourced from PubChem (CID 70667581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).