(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one

C16H12O5 — CID 6540066

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(O)cccc2O1
InChIInChI=1S/C16H12O5/c17-11-2-1-3-13-16(11)10(7-15(18)21-13)9-4-5-12-14(6-9)20-8-19-12/h1-6,10,17H,7-8H2/t10-/m0/s1
InChIKeyVKSANQALQLCMMP-JTQLQIEISA-N
MW284.27 g/mol
LogP2.56
Rot. Bonds1

About (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one

(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one (PubChem CID 6540066) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
PubChem CID6540066
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(O)cccc2O1
InChIInChI=1S/C16H12O5/c17-11-2-1-3-13-16(11)10(7-15(18)21-13)9-4-5-12-14(6-9)20-8-19-12/h1-6,10,17H,7-8H2/t10-/m0/s1
InChIKeyVKSANQALQLCMMP-JTQLQIEISA-N
XLogP2.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one (CID 6540066) is (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one is O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(O)cccc2O1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one?
The InChIKey is VKSANQALQLCMMP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12O5/c17-11-2-1-3-13-16(11)10(7-15(18)21-13)9-4-5-12-14(6-9)20-8-19-12/h1-6,10,17H,7-8H2/t10-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one?
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one has a molecular weight of 284.27 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one is sourced from PubChem (CID 6540066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).