[3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate

C22H40O6 — CID 59791288

IUPAC[3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate
SMILESCCCCC(CC)OCOC1COC2C(OC(=O)C(CC)CCCC)COC12
InChIInChI=1S/C22H40O6/c1-5-9-11-16(7-3)22(23)28-19-14-25-20-18(13-24-21(19)20)27-15-26-17(8-4)12-10-6-2/h16-21H,5-15H2,1-4H3
InChIKeyCNZQEYLECIOZIE-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.24
Rot. Bonds14

About [3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate

[3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate (PubChem CID 59791288) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is [3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate
PubChem CID59791288
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name[3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate
SMILESCCCCC(CC)OCOC1COC2C(OC(=O)C(CC)CCCC)COC12
InChIInChI=1S/C22H40O6/c1-5-9-11-16(7-3)22(23)28-19-14-25-20-18(13-24-21(19)20)27-15-26-17(8-4)12-10-6-2/h16-21H,5-15H2,1-4H3
InChIKeyCNZQEYLECIOZIE-UHFFFAOYSA-N
XLogP4.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate?
The IUPAC name of [3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate (CID 59791288) is [3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate.
What is the SMILES notation for [3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate?
The canonical SMILES for [3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate is CCCCC(CC)OCOC1COC2C(OC(=O)C(CC)CCCC)COC12.
What is the InChIKey of [3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate?
The InChIKey is CNZQEYLECIOZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6/c1-5-9-11-16(7-3)22(23)28-19-14-25-20-18(13-24-21(19)20)27-15-26-17(8-4)12-10-6-2/h16-21H,5-15H2,1-4H3.
What are the key properties of [3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate?
[3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate has a molecular weight of 400.56 g/mol, XLogP of 4.24, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(heptan-3-yloxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-ethylhexanoate is sourced from PubChem (CID 59791288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).