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

C19H32O8 — CID 90443509

IUPAC(3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCCCCOCCOC[C@]12OC(C)(C)O[C@H]1[C@@H]([C@H]1COC(C)(C)O1)OC2=O
InChIInChI=1S/C19H32O8/c1-6-7-8-21-9-10-22-12-19-15(26-18(4,5)27-19)14(24-16(19)20)13-11-23-17(2,3)25-13/h13-15H,6-12H2,1-5H3/t13-,14-,15+,19+/m1/s1
InChIKeyKBOWBLFGYFXFFF-CUYVQJCZSA-N
MW388.46 g/mol
LogP1.79
Rot. Bonds9

About (3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-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-(2-butoxyethoxymethyl)-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 90443509) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is (3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-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-(2-butoxyethoxymethyl)-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 CID90443509
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name(3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCCCCOCCOC[C@]12OC(C)(C)O[C@H]1[C@@H]([C@H]1COC(C)(C)O1)OC2=O
InChIInChI=1S/C19H32O8/c1-6-7-8-21-9-10-22-12-19-15(26-18(4,5)27-19)14(24-16(19)20)13-11-23-17(2,3)25-13/h13-15H,6-12H2,1-5H3/t13-,14-,15+,19+/m1/s1
InChIKeyKBOWBLFGYFXFFF-CUYVQJCZSA-N
XLogP1.79
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-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-(2-butoxyethoxymethyl)-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-(2-butoxyethoxymethyl)-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 90443509) is (3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-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-(2-butoxyethoxymethyl)-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-(2-butoxyethoxymethyl)-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 CCCCOCCOC[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-(2-butoxyethoxymethyl)-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 KBOWBLFGYFXFFF-CUYVQJCZSA-N. The full InChI is InChI=1S/C19H32O8/c1-6-7-8-21-9-10-22-12-19-15(26-18(4,5)27-19)14(24-16(19)20)13-11-23-17(2,3)25-13/h13-15H,6-12H2,1-5H3/t13-,14-,15+,19+/m1/s1.
What are the key properties of (3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-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-(2-butoxyethoxymethyl)-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 388.46 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-3a-(2-butoxyethoxymethyl)-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 90443509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).