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

C21H34O9 — CID 3079327

IUPAC[(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate
SMILESCCCC(=O)OC[C@@H](OC(=O)CCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)CCC
InChIInChI=1S/C21H34O9/c1-6-9-14(22)25-12-13(26-15(23)10-7-2)17-18(27-16(24)11-8-3)19-20(28-17)30-21(4,5)29-19/h13,17-20H,6-12H2,1-5H3/t13-,17-,18+,19-,20-/m1/s1
InChIKeyAQQOALFKYJWKPJ-DBTZYBQZSA-N
MW430.49 g/mol
LogP2.63
Rot. Bonds11

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

[(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate (PubChem CID 3079327) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate
PubChem CID3079327
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name[(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate
SMILESCCCC(=O)OC[C@@H](OC(=O)CCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)CCC
InChIInChI=1S/C21H34O9/c1-6-9-14(22)25-12-13(26-15(23)10-7-2)17-18(27-16(24)11-8-3)19-20(28-17)30-21(4,5)29-19/h13,17-20H,6-12H2,1-5H3/t13-,17-,18+,19-,20-/m1/s1
InChIKeyAQQOALFKYJWKPJ-DBTZYBQZSA-N
XLogP2.63
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate?
The IUPAC name of [(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate (CID 3079327) is [(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate.
What is the SMILES notation for [(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate?
The canonical SMILES for [(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate is CCCC(=O)OC[C@@H](OC(=O)CCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)CCC.
What is the InChIKey of [(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate?
The InChIKey is AQQOALFKYJWKPJ-DBTZYBQZSA-N. The full InChI is InChI=1S/C21H34O9/c1-6-9-14(22)25-12-13(26-15(23)10-7-2)17-18(27-16(24)11-8-3)19-20(28-17)30-21(4,5)29-19/h13,17-20H,6-12H2,1-5H3/t13-,17-,18+,19-,20-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate?
[(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate has a molecular weight of 430.49 g/mol, XLogP of 2.63, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5R,6S,6aR)-6-butanoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-butanoyloxyethyl] butanoate is sourced from PubChem (CID 3079327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).