(2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one

C14H18O4 — CID 23260008

IUPAC(2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)[C@](C)(O)[C@@H]2O
InChIInChI=1S/C14H18O4/c1-7-6-10-11(8(2)9(7)4-5-15)13(17)14(3,18)12(10)16/h6,12,15-16,18H,4-5H2,1-3H3/t12-,14-/m1/s1
InChIKeyHHBZLLWEBWEQEI-TZMCWYRMSA-N
MW250.29 g/mol
LogP0.82
Rot. Bonds2

About (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one

(2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one (PubChem CID 23260008) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one
PubChem CID23260008
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)[C@](C)(O)[C@@H]2O
InChIInChI=1S/C14H18O4/c1-7-6-10-11(8(2)9(7)4-5-15)13(17)14(3,18)12(10)16/h6,12,15-16,18H,4-5H2,1-3H3/t12-,14-/m1/s1
InChIKeyHHBZLLWEBWEQEI-TZMCWYRMSA-N
XLogP0.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one?
The IUPAC name of (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one (CID 23260008) is (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one is Cc1cc2c(c(C)c1CCO)C(=O)[C@](C)(O)[C@@H]2O.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one?
The InChIKey is HHBZLLWEBWEQEI-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-6-10-11(8(2)9(7)4-5-15)13(17)14(3,18)12(10)16/h6,12,15-16,18H,4-5H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one?
(2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one has a molecular weight of 250.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one is sourced from PubChem (CID 23260008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).