[(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium

C11H12NO7+ — CID 163781754

IUPAC[(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium
SMILESC#[N+][C@]12OC[C@@H](O)[C@H]1OC[C@H]2OC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H11NO7/c1-12-11-7(19-9(16)3-2-8(14)15)5-17-10(11)6(13)4-18-11/h1-3,6-7,10,13H,4-5H2/p+1/b3-2-/t6-,7-,10-,11-/m1/s1
InChIKeyVDVYMQVAZOHWNK-IWKDDTNXSA-O
MW270.22 g/mol
LogP-1.01
Rot. Bonds3

About [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium

[(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium (PubChem CID 163781754) has the molecular formula C11H12NO7+ and a molecular weight of 270.22 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium
PubChem CID163781754
Molecular FormulaC11H12NO7+
Molecular Weight270.22 g/mol
Exact Mass270.06
IUPAC Name[(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium
SMILESC#[N+][C@]12OC[C@@H](O)[C@H]1OC[C@H]2OC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H11NO7/c1-12-11-7(19-9(16)3-2-8(14)15)5-17-10(11)6(13)4-18-11/h1-3,6-7,10,13H,4-5H2/p+1/b3-2-/t6-,7-,10-,11-/m1/s1
InChIKeyVDVYMQVAZOHWNK-IWKDDTNXSA-O
XLogP-1.01
TPSA106.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium?
The IUPAC name of [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium (CID 163781754) is [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium.
What is the SMILES notation for [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium?
The canonical SMILES for [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium is C#[N+][C@]12OC[C@@H](O)[C@H]1OC[C@H]2OC(=O)/C=C\C(=O)O.
What is the InChIKey of [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium?
The InChIKey is VDVYMQVAZOHWNK-IWKDDTNXSA-O. The full InChI is InChI=1S/C11H11NO7/c1-12-11-7(19-9(16)3-2-8(14)15)5-17-10(11)6(13)4-18-11/h1-3,6-7,10,13H,4-5H2/p+1/b3-2-/t6-,7-,10-,11-/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium?
[(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium has a molecular weight of 270.22 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-3-hydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-methylidyneazanium is sourced from PubChem (CID 163781754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).