(2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C8H13NO6 — CID 89406295

IUPAC(2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCON(C)[C@@H]1O[C@@H]2[C@H](O)C(=O)O[C@H]2C1O
InChIInChI=1S/C8H13NO6/c1-9(13-2)7-3(10)5-6(14-7)4(11)8(12)15-5/h3-7,10-11H,1-2H3/t3?,4-,5-,6+,7+/m0/s1
InChIKeyFBUAVPISMBBUTL-NGMGSTNOSA-N
MW219.19 g/mol
LogP-2.15
Rot. Bonds2

About (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 89406295) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID89406295
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCON(C)[C@@H]1O[C@@H]2[C@H](O)C(=O)O[C@H]2C1O
InChIInChI=1S/C8H13NO6/c1-9(13-2)7-3(10)5-6(14-7)4(11)8(12)15-5/h3-7,10-11H,1-2H3/t3?,4-,5-,6+,7+/m0/s1
InChIKeyFBUAVPISMBBUTL-NGMGSTNOSA-N
XLogP-2.15
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 89406295) is (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is CON(C)[C@@H]1O[C@@H]2[C@H](O)C(=O)O[C@H]2C1O.
What is the InChIKey of (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is FBUAVPISMBBUTL-NGMGSTNOSA-N. The full InChI is InChI=1S/C8H13NO6/c1-9(13-2)7-3(10)5-6(14-7)4(11)8(12)15-5/h3-7,10-11H,1-2H3/t3?,4-,5-,6+,7+/m0/s1.
What are the key properties of (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 219.19 g/mol, XLogP of -2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 89406295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).