[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate

C18H32O5 — CID 143843117

IUPAC[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
SMILESCCCCCCC(=O)O[C@@H]1COC2C1OC[C@H]2OCCCCC
InChIInChI=1S/C18H32O5/c1-3-5-7-8-10-16(19)23-15-13-22-17-14(12-21-18(15)17)20-11-9-6-4-2/h14-15,17-18H,3-13H2,1-2H3/t14-,15-,17?,18?/m1/s1
InChIKeyXNAWQAHMBYPREU-RCDYEMGKSA-N
MW328.45 g/mol
LogP3.24
Rot. Bonds11

About [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate

[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate (PubChem CID 143843117) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate.

Molecular Properties

Compound Name[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
PubChem CID143843117
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
SMILESCCCCCCC(=O)O[C@@H]1COC2C1OC[C@H]2OCCCCC
InChIInChI=1S/C18H32O5/c1-3-5-7-8-10-16(19)23-15-13-22-17-14(12-21-18(15)17)20-11-9-6-4-2/h14-15,17-18H,3-13H2,1-2H3/t14-,15-,17?,18?/m1/s1
InChIKeyXNAWQAHMBYPREU-RCDYEMGKSA-N
XLogP3.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate with MolForge

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Related Compounds

(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
[6-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoate;[6-[8-(3-octyloxiran-2-yl)octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(3-octyloxiran-2-yl)octanoate;[6-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoate
CID 161375354
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid
CID 163776542
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate
CID 163776541
[6-[4-[bis(2-hydroxydecyl)amino]butanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[bis(2-hydroxydecyl)amino]butanoate
CID 176659205
[6-(4-oxopentanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-oxopentanoate
CID 59456178
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
5-[[(3S,3aR,6S,6aR)-3-(5-oxohexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-oxopentanoic acid
CID 118404310

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate?
The IUPAC name of [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate (CID 143843117) is [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate.
What is the SMILES notation for [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate?
The canonical SMILES for [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate is CCCCCCC(=O)O[C@@H]1COC2C1OC[C@H]2OCCCCC.
What is the InChIKey of [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate?
The InChIKey is XNAWQAHMBYPREU-RCDYEMGKSA-N. The full InChI is InChI=1S/C18H32O5/c1-3-5-7-8-10-16(19)23-15-13-22-17-14(12-21-18(15)17)20-11-9-6-4-2/h14-15,17-18H,3-13H2,1-2H3/t14-,15-,17?,18?/m1/s1.
What are the key properties of [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate?
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate has a molecular weight of 328.45 g/mol, XLogP of 3.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate is sourced from PubChem (CID 143843117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).