(2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one

C14H18O3 — CID 118753097

IUPAC(2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one
SMILESCc1cc2c(c(C)c1C)C(=O)[C@](C)(CO)[C@@H]2O
InChIInChI=1S/C14H18O3/c1-7-5-10-11(9(3)8(7)2)13(17)14(4,6-15)12(10)16/h5,12,15-16H,6H2,1-4H3/t12-,14-/m1/s1
InChIKeySSZXMDXDAMPGBX-TZMCWYRMSA-N
MW234.29 g/mol
LogP1.84
Rot. Bonds1

About (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one

(2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one (PubChem CID 118753097) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one
PubChem CID118753097
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one
SMILESCc1cc2c(c(C)c1C)C(=O)[C@](C)(CO)[C@@H]2O
InChIInChI=1S/C14H18O3/c1-7-5-10-11(9(3)8(7)2)13(17)14(4,6-15)12(10)16/h5,12,15-16H,6H2,1-4H3/t12-,14-/m1/s1
InChIKeySSZXMDXDAMPGBX-TZMCWYRMSA-N
XLogP1.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one?
The IUPAC name of (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one (CID 118753097) is (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one?
The canonical SMILES for (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one is Cc1cc2c(c(C)c1C)C(=O)[C@](C)(CO)[C@@H]2O.
What is the InChIKey of (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one?
The InChIKey is SSZXMDXDAMPGBX-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18O3/c1-7-5-10-11(9(3)8(7)2)13(17)14(4,6-15)12(10)16/h5,12,15-16H,6H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one?
(2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one has a molecular weight of 234.29 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one is sourced from PubChem (CID 118753097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).