(3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one

C6H8O7 — CID 90659000

IUPAC(3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)O
InChIInChI=1S/C6H8O7/c7-2-1-12-6(11)3(2)13-4(8)5(6,9)10/h2-3,7,9-11H,1H2/t2-,3+,6-/m0/s1
InChIKeyQPPOKIPSRPKDEM-VPGXFDHMSA-N
MW192.12 g/mol
LogP-3.33
Rot. Bonds

About (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one

(3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one (PubChem CID 90659000) has the molecular formula C6H8O7 and a molecular weight of 192.12 g/mol. Its IUPAC name is (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
PubChem CID90659000
Molecular FormulaC6H8O7
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name(3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
SMILESO=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)O
InChIInChI=1S/C6H8O7/c7-2-1-12-6(11)3(2)13-4(8)5(6,9)10/h2-3,7,9-11H,1H2/t2-,3+,6-/m0/s1
InChIKeyQPPOKIPSRPKDEM-VPGXFDHMSA-N
XLogP-3.33
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 5-3.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one (CID 90659000) is (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one is O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)C1(O)O.
What is the InChIKey of (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is QPPOKIPSRPKDEM-VPGXFDHMSA-N. The full InChI is InChI=1S/C6H8O7/c7-2-1-12-6(11)3(2)13-4(8)5(6,9)10/h2-3,7,9-11H,1H2/t2-,3+,6-/m0/s1.
What are the key properties of (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one?
(3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 192.12 g/mol, XLogP of -3.33, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3,6,6,6a-tetrahydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 90659000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).