3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate

C16H22O9 — CID 122693353

IUPAC3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate
SMILESCC1COC2C(OC(=O)CC(=O)OC3COC4C(O)COC34)COC12
InChIInChI=1S/C16H22O9/c1-7-3-20-15-9(5-22-13(7)15)24-11(18)2-12(19)25-10-6-23-14-8(17)4-21-16(10)14/h7-10,13-17H,2-6H2,1H3
InChIKeyKNWGGJMOSLUYOV-UHFFFAOYSA-N
MW358.34 g/mol
LogP-1.21
Rot. Bonds4

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

3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate (PubChem CID 122693353) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate.

Molecular Properties

Compound Name3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate
PubChem CID122693353
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate
SMILESCC1COC2C(OC(=O)CC(=O)OC3COC4C(O)COC34)COC12
InChIInChI=1S/C16H22O9/c1-7-3-20-15-9(5-22-13(7)15)24-11(18)2-12(19)25-10-6-23-14-8(17)4-21-16(10)14/h7-10,13-17H,2-6H2,1H3
InChIKeyKNWGGJMOSLUYOV-UHFFFAOYSA-N
XLogP-1.21
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate?
The IUPAC name of 3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate (CID 122693353) is 3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate.
What is the SMILES notation for 3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate?
The canonical SMILES for 3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate is CC1COC2C(OC(=O)CC(=O)OC3COC4C(O)COC34)COC12.
What is the InChIKey of 3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate?
The InChIKey is KNWGGJMOSLUYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O9/c1-7-3-20-15-9(5-22-13(7)15)24-11(18)2-12(19)25-10-6-23-14-8(17)4-21-16(10)14/h7-10,13-17H,2-6H2,1H3.
What are the key properties of 3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate?
3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate has a molecular weight of 358.34 g/mol, XLogP of -1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 1-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) propanedioate is sourced from PubChem (CID 122693353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).