(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid

C11H16O8 — CID 86676438

IUPAC(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C6H10O4.C5H6O4/c7-3-1-9-6-4(8)2-10-5(3)6;1-3(5(8)9)2-4(6)7/h3-8H,1-2H2;1-2H2,(H,6,7)(H,8,9)/t3-,4+,5-,6-;/m1./s1
InChIKeyACFAEVWRLIDEOE-VFQQELCFSA-N
MW276.24 g/mol
LogP-1.39
Rot. Bonds3

About (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid

(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid (PubChem CID 86676438) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid
PubChem CID86676438
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C6H10O4.C5H6O4/c7-3-1-9-6-4(8)2-10-5(3)6;1-3(5(8)9)2-4(6)7/h3-8H,1-2H2;1-2H2,(H,6,7)(H,8,9)/t3-,4+,5-,6-;/m1./s1
InChIKeyACFAEVWRLIDEOE-VFQQELCFSA-N
XLogP-1.39
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid?
The IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid (CID 86676438) is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid.
What is the SMILES notation for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid?
The canonical SMILES for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid?
The InChIKey is ACFAEVWRLIDEOE-VFQQELCFSA-N. The full InChI is InChI=1S/C6H10O4.C5H6O4/c7-3-1-9-6-4(8)2-10-5(3)6;1-3(5(8)9)2-4(6)7/h3-8H,1-2H2;1-2H2,(H,6,7)(H,8,9)/t3-,4+,5-,6-;/m1./s1.
What are the key properties of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid?
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid has a molecular weight of 276.24 g/mol, XLogP of -1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;2-methylidenebutanedioic acid is sourced from PubChem (CID 86676438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).