(3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol

C17H22O3 — CID 162815155

IUPAC(3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol
SMILESCC(C)=CCc1ccc(O)c2c1C=C[C@@H]([C@H](C)O)OC2
InChIInChI=1S/C17H22O3/c1-11(2)4-5-13-6-8-16(19)15-10-20-17(12(3)18)9-7-14(13)15/h4,6-9,12,17-19H,5,10H2,1-3H3/t12-,17-/m0/s1
InChIKeyWYNOIGSLXBGTKO-SJCJKPOMSA-N
MW274.36 g/mol
LogP3.19
Rot. Bonds3

About (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol

(3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol (PubChem CID 162815155) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol
PubChem CID162815155
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol
SMILESCC(C)=CCc1ccc(O)c2c1C=C[C@@H]([C@H](C)O)OC2
InChIInChI=1S/C17H22O3/c1-11(2)4-5-13-6-8-16(19)15-10-20-17(12(3)18)9-7-14(13)15/h4,6-9,12,17-19H,5,10H2,1-3H3/t12-,17-/m0/s1
InChIKeyWYNOIGSLXBGTKO-SJCJKPOMSA-N
XLogP3.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol 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)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol?
The IUPAC name of (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol (CID 162815155) is (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol.
What is the SMILES notation for (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol?
The canonical SMILES for (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol is CC(C)=CCc1ccc(O)c2c1C=C[C@@H]([C@H](C)O)OC2.
What is the InChIKey of (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol?
The InChIKey is WYNOIGSLXBGTKO-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H22O3/c1-11(2)4-5-13-6-8-16(19)15-10-20-17(12(3)18)9-7-14(13)15/h4,6-9,12,17-19H,5,10H2,1-3H3/t12-,17-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol?
(3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol has a molecular weight of 274.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol is sourced from PubChem (CID 162815155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).