(6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione

C9H11NO4 — CID 126512858

IUPAC(6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESC=C1C(=O)OC2C[C@](N)(O)C(=O)CC12
InChIInChI=1S/C9H11NO4/c1-4-5-2-7(11)9(10,13)3-6(5)14-8(4)12/h5-6,13H,1-3,10H2/t5?,6?,9-/m0/s1
InChIKeyICLADDFYBSXNFC-BIFUPNIPSA-N
MW197.19 g/mol
LogP-0.91
Rot. Bonds

About (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione

(6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (PubChem CID 126512858) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
PubChem CID126512858
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESC=C1C(=O)OC2C[C@](N)(O)C(=O)CC12
InChIInChI=1S/C9H11NO4/c1-4-5-2-7(11)9(10,13)3-6(5)14-8(4)12/h5-6,13H,1-3,10H2/t5?,6?,9-/m0/s1
InChIKeyICLADDFYBSXNFC-BIFUPNIPSA-N
XLogP-0.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The IUPAC name of (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (CID 126512858) is (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.
What is the SMILES notation for (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The canonical SMILES for (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is C=C1C(=O)OC2C[C@](N)(O)C(=O)CC12.
What is the InChIKey of (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The InChIKey is ICLADDFYBSXNFC-BIFUPNIPSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-5-2-7(11)9(10,13)3-6(5)14-8(4)12/h5-6,13H,1-3,10H2/t5?,6?,9-/m0/s1.
What are the key properties of (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
(6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione has a molecular weight of 197.19 g/mol, XLogP of -0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-amino-6-hydroxy-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is sourced from PubChem (CID 126512858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).