1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol

C15H28O6 — CID 176788715

IUPAC1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol
SMILESCCC(O)CO[C@H]1COC2C1OC[C@H]2OCC(CC)OC
InChIInChI=1S/C15H28O6/c1-4-10(16)6-18-12-8-20-15-13(9-21-14(12)15)19-7-11(5-2)17-3/h10-16H,4-9H2,1-3H3/t10?,11?,12-,13+,14?,15?/m0/s1
InChIKeyRNMQQGOTVOSJKU-ZTQFERANSA-N
MW304.38 g/mol
LogP0.75
Rot. Bonds9

About 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol

1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol (PubChem CID 176788715) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol.

Molecular Properties

Compound Name1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol
PubChem CID176788715
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol
SMILESCCC(O)CO[C@H]1COC2C1OC[C@H]2OCC(CC)OC
InChIInChI=1S/C15H28O6/c1-4-10(16)6-18-12-8-20-15-13(9-21-14(12)15)19-7-11(5-2)17-3/h10-16H,4-9H2,1-3H3/t10?,11?,12-,13+,14?,15?/m0/s1
InChIKeyRNMQQGOTVOSJKU-ZTQFERANSA-N
XLogP0.75
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol with MolForge

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Related Compounds

Isosorbide
CID 12597
Dimethyl Isosorbide
CID 62990
1,4:3,6-Dianhydromannitol
CID 99937
(35,65)-Hexahydrofuro[3,2-b]furan-3,6-diol
CID 6852408
Isomannide
CID 10975624
1,2:5,6-di-O-isopropylidene-D-mannitol
CID 96011
(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11806201
1,2-O-Isopropylidene-alpha-D-glucofuranose
CID 87704
Isosorbide 2-acetate
CID 10856233
1,2:5,6-di-O-isopropylidene-D-glucitol
CID 103823
Glucofuranose, 1,2-O-isopropylidene-, alpha-D-
CID 219905
(3R,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 12304540

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol?
The IUPAC name of 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol (CID 176788715) is 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol.
What is the SMILES notation for 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol?
The canonical SMILES for 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol is CCC(O)CO[C@H]1COC2C1OC[C@H]2OCC(CC)OC.
What is the InChIKey of 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol?
The InChIKey is RNMQQGOTVOSJKU-ZTQFERANSA-N. The full InChI is InChI=1S/C15H28O6/c1-4-10(16)6-18-12-8-20-15-13(9-21-14(12)15)19-7-11(5-2)17-3/h10-16H,4-9H2,1-3H3/t10?,11?,12-,13+,14?,15?/m0/s1.
What are the key properties of 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol?
1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol has a molecular weight of 304.38 g/mol, XLogP of 0.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,6R)-6-(2-methoxybutoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]butan-2-ol is sourced from PubChem (CID 176788715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).