(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

C28H52O8 — CID 157491589

IUPAC(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
SMILESCCCCCCCCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.CCCCCCCCO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/2C14H26O4/c2*1-2-3-4-5-6-7-8-16-12-10-18-13-11(15)9-17-14(12)13/h2*11-15H,2-10H2,1H3/t11-,12+,13+,14+;11-,12+,13-,14-/m01/s1
InChIKeyBXILOCIJHYWELB-IEYHZUMWSA-N
MW516.72 g/mol
LogP3.78
Rot. Bonds16

About (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

(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 (PubChem CID 157491589) has the molecular formula C28H52O8 and a molecular weight of 516.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157491589
Molecular FormulaC28H52O8
Molecular Weight516.72 g/mol
Exact Mass516.37
IUPAC Name(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
SMILESCCCCCCCCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.CCCCCCCCO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/2C14H26O4/c2*1-2-3-4-5-6-7-8-16-12-10-18-13-11(15)9-17-14(12)13/h2*11-15H,2-10H2,1H3/t11-,12+,13+,14+;11-,12+,13-,14-/m01/s1
InChIKeyBXILOCIJHYWELB-IEYHZUMWSA-N
XLogP3.78
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonate
CID 163776541
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N'-heptylcarbamimidate
CID 123273171
1-[3-[[(3S,3aS,6R,6aS)-6-[3-[bis(2-hydroxydodecyl)amino]propoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 172638482
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
CID 160544734
(3R,4S,6R)-6-butoxyoxane-3,4-diol
CID 101388444
(3S,3aR,6S,6aR)-6-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 14307950
2-heptoxycyclohexan-1-ol
CID 18953012

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.CCCCCCCCO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of (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?
The InChIKey is BXILOCIJHYWELB-IEYHZUMWSA-N. The full InChI is InChI=1S/2C14H26O4/c2*1-2-3-4-5-6-7-8-16-12-10-18-13-11(15)9-17-14(12)13/h2*11-15H,2-10H2,1H3/t11-,12+,13+,14+;11-,12+,13-,14-/m01/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.72 g/mol, XLogP of 3.78, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157491589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).