5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate

C18H26O9 — CID 122693418

IUPAC5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate
SMILESC[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C18H26O9/c1-9-5-22-17-11(7-24-15(9)17)26-13(20)3-2-4-14(21)27-12-8-25-16-10(19)6-23-18(12)16/h9-12,15-19H,2-8H2,1H3/t9-,10-,11-,12-,15+,16+,17+,18+/m0/s1
InChIKeyDSXCGQARXGBQMW-AGZRGMKUSA-N
MW386.40 g/mol
LogP-0.43
Rot. Bonds6

About 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate

5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate (PubChem CID 122693418) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate.

Molecular Properties

Compound Name5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate
PubChem CID122693418
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate
SMILESC[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C18H26O9/c1-9-5-22-17-11(7-24-15(9)17)26-13(20)3-2-4-14(21)27-12-8-25-16-10(19)6-23-18(12)16/h9-12,15-19H,2-8H2,1H3/t9-,10-,11-,12-,15+,16+,17+,18+/m0/s1
InChIKeyDSXCGQARXGBQMW-AGZRGMKUSA-N
XLogP-0.43
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate?
The IUPAC name of 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate (CID 122693418) is 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate.
What is the SMILES notation for 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate?
The canonical SMILES for 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate is C[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate?
The InChIKey is DSXCGQARXGBQMW-AGZRGMKUSA-N. The full InChI is InChI=1S/C18H26O9/c1-9-5-22-17-11(7-24-15(9)17)26-13(20)3-2-4-14(21)27-12-8-25-16-10(19)6-23-18(12)16/h9-12,15-19H,2-8H2,1H3/t9-,10-,11-,12-,15+,16+,17+,18+/m0/s1.
What are the key properties of 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate?
5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate has a molecular weight of 386.40 g/mol, XLogP of -0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-[(3S,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pentanedioate is sourced from PubChem (CID 122693418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).