[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate

C16H26O7 — CID 3066319

IUPAC[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C2OC(C)(C)OC2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-6-7-10(17)19-12-11(9-8-18-15(2,3)21-9)20-14-13(12)22-16(4,5)23-14/h9,11-14H,6-8H2,1-5H3/t9-,11-,12+,13?,14?/m1/s1
InChIKeyNJJNAEMZQBLYRV-KSDCKGNFSA-N
MW330.38 g/mol
LogP1.73
Rot. Bonds4

About [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate

[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate (PubChem CID 3066319) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate.

Molecular Properties

Compound Name[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
PubChem CID3066319
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C2OC(C)(C)OC2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-6-7-10(17)19-12-11(9-8-18-15(2,3)21-9)20-14-13(12)22-16(4,5)23-14/h9,11-14H,6-8H2,1-5H3/t9-,11-,12+,13?,14?/m1/s1
InChIKeyNJJNAEMZQBLYRV-KSDCKGNFSA-N
XLogP1.73
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate?
The IUPAC name of [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate (CID 3066319) is [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate.
What is the SMILES notation for [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate?
The canonical SMILES for [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate is CCCC(=O)O[C@@H]1C2OC(C)(C)OC2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate?
The InChIKey is NJJNAEMZQBLYRV-KSDCKGNFSA-N. The full InChI is InChI=1S/C16H26O7/c1-6-7-10(17)19-12-11(9-8-18-15(2,3)21-9)20-14-13(12)22-16(4,5)23-14/h9,11-14H,6-8H2,1-5H3/t9-,11-,12+,13?,14?/m1/s1.
What are the key properties of [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate?
[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate has a molecular weight of 330.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate is sourced from PubChem (CID 3066319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).