(1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol

C12H13IO — CID 155023346

IUPAC(1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol
SMILESO[C@H]1CCc2cc3c(c(I)c21)CCC3
InChIInChI=1S/C12H13IO/c13-12-9-3-1-2-7(9)6-8-4-5-10(14)11(8)12/h6,10,14H,1-5H2/t10-/m0/s1
InChIKeyDJXRMZJNHBFELC-JTQLQIEISA-N
MW300.14 g/mol
LogP2.76
Rot. Bonds

About (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol

(1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol (PubChem CID 155023346) has the molecular formula C12H13IO and a molecular weight of 300.14 g/mol. Its IUPAC name is (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol.

Molecular Properties

Compound Name(1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol
PubChem CID155023346
Molecular FormulaC12H13IO
Molecular Weight300.14 g/mol
Exact Mass300.00
IUPAC Name(1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol
SMILESO[C@H]1CCc2cc3c(c(I)c21)CCC3
InChIInChI=1S/C12H13IO/c13-12-9-3-1-2-7(9)6-8-4-5-10(14)11(8)12/h6,10,14H,1-5H2/t10-/m0/s1
InChIKeyDJXRMZJNHBFELC-JTQLQIEISA-N
XLogP2.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

5,7-dimethyl-2,3-dihydro-1H-inden-1-ol
CID 22463171
4-iodo-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 70563119
3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 165370015
4-propan-2-yl-1,2,3,5,6,7-hexahydro-s-indacen-1-ol
CID 134258266
2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran;2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-ol
CID 158381221
7-bromo-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 171613740
5-bromo-7-chloro-2,3-dihydro-1H-inden-1-ol
CID 155906276
3-(difluoromethyl)-N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 166676107
1,2,3,6,7,8,9,10-octahydrocyclohepta[e]inden-4-ol
CID 102314511
(1S)-1,2,3,4,5,6,7,8-octahydroanthracene-1,9,10-triol
CID 11160655
(6S)-2,3,4,6,7,8,9,10-octahydro-1H-cyclohepta[b]naphthalen-6-ol
CID 115483216
5-iodo-2,3-dihydro-1H-inden-4-ol
CID 23031206

Frequently Asked Questions

What is the IUPAC name of (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol?
The IUPAC name of (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol (CID 155023346) is (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol.
What is the SMILES notation for (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol?
The canonical SMILES for (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol is O[C@H]1CCc2cc3c(c(I)c21)CCC3.
What is the InChIKey of (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol?
The InChIKey is DJXRMZJNHBFELC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13IO/c13-12-9-3-1-2-7(9)6-8-4-5-10(14)11(8)12/h6,10,14H,1-5H2/t10-/m0/s1.
What are the key properties of (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol?
(1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol has a molecular weight of 300.14 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-iodo-1,2,3,5,6,7-hexahydro-s-indacen-1-ol is sourced from PubChem (CID 155023346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).