(1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol

C9H12O3 — CID 10535102

IUPAC(1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol
SMILESO[C@@H]1CCC2=C1C=C[C@H](O)[C@@H]2O
InChIInChI=1S/C9H12O3/c10-7-3-2-6-5(7)1-4-8(11)9(6)12/h1,4,7-12H,2-3H2/t7-,8+,9-/m1/s1
InChIKeyUGIKAYYEGMAJEL-HRDYMLBCSA-N
MW168.19 g/mol
LogP-0.27
Rot. Bonds

About (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol

(1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol (PubChem CID 10535102) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol.

Molecular Properties

Compound Name(1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol
PubChem CID10535102
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol
SMILESO[C@@H]1CCC2=C1C=C[C@H](O)[C@@H]2O
InChIInChI=1S/C9H12O3/c10-7-3-2-6-5(7)1-4-8(11)9(6)12/h1,4,7-12H,2-3H2/t7-,8+,9-/m1/s1
InChIKeyUGIKAYYEGMAJEL-HRDYMLBCSA-N
XLogP-0.27
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol?
The IUPAC name of (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol (CID 10535102) is (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol.
What is the SMILES notation for (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol?
The canonical SMILES for (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol is O[C@@H]1CCC2=C1C=C[C@H](O)[C@@H]2O.
What is the InChIKey of (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol?
The InChIKey is UGIKAYYEGMAJEL-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-3-2-6-5(7)1-4-8(11)9(6)12/h1,4,7-12H,2-3H2/t7-,8+,9-/m1/s1.
What are the key properties of (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol?
(1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol has a molecular weight of 168.19 g/mol, XLogP of -0.27, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2,3,4,5-tetrahydro-1H-indene-1,4,5-triol is sourced from PubChem (CID 10535102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).