(2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one

C15H20O4 — CID 118753282

IUPAC(2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one
SMILESCc1c(CCO)c(CO)cc2c1C(=O)[C@](C)(CO)C2
InChIInChI=1S/C15H20O4/c1-9-12(3-4-16)11(7-17)5-10-6-15(2,8-18)14(19)13(9)10/h5,16-18H,3-4,6-8H2,1-2H3/t15-/m0/s1
InChIKeyHHQVBGOTHAMAJR-HNNXBMFYSA-N
MW264.32 g/mol
LogP0.76
Rot. Bonds4

About (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one

(2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one (PubChem CID 118753282) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one.

Molecular Properties

Compound Name(2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one
PubChem CID118753282
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one
SMILESCc1c(CCO)c(CO)cc2c1C(=O)[C@](C)(CO)C2
InChIInChI=1S/C15H20O4/c1-9-12(3-4-16)11(7-17)5-10-6-15(2,8-18)14(19)13(9)10/h5,16-18H,3-4,6-8H2,1-2H3/t15-/m0/s1
InChIKeyHHQVBGOTHAMAJR-HNNXBMFYSA-N
XLogP0.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one?
The IUPAC name of (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one (CID 118753282) is (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one.
What is the SMILES notation for (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one?
The canonical SMILES for (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one is Cc1c(CCO)c(CO)cc2c1C(=O)[C@](C)(CO)C2.
What is the InChIKey of (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one?
The InChIKey is HHQVBGOTHAMAJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-12(3-4-16)11(7-17)5-10-6-15(2,8-18)14(19)13(9)10/h5,16-18H,3-4,6-8H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one?
(2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one has a molecular weight of 264.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-2,7-dimethyl-3H-inden-1-one is sourced from PubChem (CID 118753282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).