(6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate

C22H38O6 — CID 23436801

IUPAC(6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate
SMILESCCCCCCCC(=O)OC1COC2C(OC(=O)CCCCCCC)COC12
InChIInChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3
InChIKeyBIOGOMUNGWOQHV-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.33
Rot. Bonds14

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

(6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate (PubChem CID 23436801) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is (6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate.

Molecular Properties

Compound Name(6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate
PubChem CID23436801
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name(6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate
SMILESCCCCCCCC(=O)OC1COC2C(OC(=O)CCCCCCC)COC12
InChIInChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3
InChIKeyBIOGOMUNGWOQHV-UHFFFAOYSA-N
XLogP4.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate?
The IUPAC name of (6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate (CID 23436801) is (6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate.
What is the SMILES notation for (6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate?
The canonical SMILES for (6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate is CCCCCCCC(=O)OC1COC2C(OC(=O)CCCCCCC)COC12.
What is the InChIKey of (6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate?
The InChIKey is BIOGOMUNGWOQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3.
What are the key properties of (6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate?
(6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate has a molecular weight of 398.54 g/mol, XLogP of 4.33, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) octanoate is sourced from PubChem (CID 23436801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).