(3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one

C17H28O7 — CID 90443551

IUPAC(3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCCCCOC[C@]12OC(C)(C)O[C@H]1[C@@H]([C@H]1COC(C)(C)O1)OC2=O
InChIInChI=1S/C17H28O7/c1-6-7-8-19-10-17-13(23-16(4,5)24-17)12(21-14(17)18)11-9-20-15(2,3)22-11/h11-13H,6-10H2,1-5H3/t11-,12-,13+,17+/m1/s1
InChIKeyGAAICLPHJMUQNW-FJZAXULXSA-N
MW344.40 g/mol
LogP1.77
Rot. Bonds6

About (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one

(3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one (PubChem CID 90443551) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
PubChem CID90443551
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCCCCOC[C@]12OC(C)(C)O[C@H]1[C@@H]([C@H]1COC(C)(C)O1)OC2=O
InChIInChI=1S/C17H28O7/c1-6-7-8-19-10-17-13(23-16(4,5)24-17)12(21-14(17)18)11-9-20-15(2,3)22-11/h11-13H,6-10H2,1-5H3/t11-,12-,13+,17+/m1/s1
InChIKeyGAAICLPHJMUQNW-FJZAXULXSA-N
XLogP1.77
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one (CID 90443551) is (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one is CCCCOC[C@]12OC(C)(C)O[C@H]1[C@@H]([C@H]1COC(C)(C)O1)OC2=O.
What is the InChIKey of (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The InChIKey is GAAICLPHJMUQNW-FJZAXULXSA-N. The full InChI is InChI=1S/C17H28O7/c1-6-7-8-19-10-17-13(23-16(4,5)24-17)12(21-14(17)18)11-9-20-15(2,3)22-11/h11-13H,6-10H2,1-5H3/t11-,12-,13+,17+/m1/s1.
What are the key properties of (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
(3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one has a molecular weight of 344.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-3a-(butoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 90443551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).