(3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol

C12H16O4 — CID 42603802

IUPAC(3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol
SMILESCC(O)[C@@H]1C[C@H](O)c2cccc(O)c2CO1
InChIInChI=1S/C12H16O4/c1-7(13)12-5-11(15)8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3/t7?,11-,12-/m0/s1
InChIKeyVWZHVDDMUSWGIT-JCADVYKZSA-N
MW224.26 g/mol
LogP1.10
Rot. Bonds1

About (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol

(3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol (PubChem CID 42603802) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol.

Molecular Properties

Compound Name(3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol
PubChem CID42603802
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol
SMILESCC(O)[C@@H]1C[C@H](O)c2cccc(O)c2CO1
InChIInChI=1S/C12H16O4/c1-7(13)12-5-11(15)8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3/t7?,11-,12-/m0/s1
InChIKeyVWZHVDDMUSWGIT-JCADVYKZSA-N
XLogP1.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol 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 (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol?
The IUPAC name of (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol (CID 42603802) is (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol.
What is the SMILES notation for (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol?
The canonical SMILES for (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol is CC(O)[C@@H]1C[C@H](O)c2cccc(O)c2CO1.
What is the InChIKey of (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol?
The InChIKey is VWZHVDDMUSWGIT-JCADVYKZSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(13)12-5-11(15)8-3-2-4-10(14)9(8)6-16-12/h2-4,7,11-15H,5-6H2,1H3/t7?,11-,12-/m0/s1.
What are the key properties of (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol?
(3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol has a molecular weight of 224.26 g/mol, XLogP of 1.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(1-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzoxepine-5,9-diol is sourced from PubChem (CID 42603802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).