[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate

C18H32O6 — CID 89182145

IUPAC[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1COC2C(OCOCC(C)(C)C)COC12
InChIInChI=1S/C18H32O6/c1-7-18(5,6)16(19)24-13-9-22-14-12(8-21-15(13)14)23-11-20-10-17(2,3)4/h12-15H,7-11H2,1-6H3
InChIKeyJFAOKTTXEKFTHG-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.54
Rot. Bonds7

About [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate

[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate (PubChem CID 89182145) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate
PubChem CID89182145
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1COC2C(OCOCC(C)(C)C)COC12
InChIInChI=1S/C18H32O6/c1-7-18(5,6)16(19)24-13-9-22-14-12(8-21-15(13)14)23-11-20-10-17(2,3)4/h12-15H,7-11H2,1-6H3
InChIKeyJFAOKTTXEKFTHG-UHFFFAOYSA-N
XLogP2.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate (CID 89182145) is [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1COC2C(OCOCC(C)(C)C)COC12.
What is the InChIKey of [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate?
The InChIKey is JFAOKTTXEKFTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-7-18(5,6)16(19)24-13-9-22-14-12(8-21-15(13)14)23-11-20-10-17(2,3)4/h12-15H,7-11H2,1-6H3.
What are the key properties of [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate?
[3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate has a molecular weight of 344.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89182145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).