(2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione

C14H18O4 — CID 100927704

IUPAC(2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione
SMILESCC1=C(CCO)C(=O)C2=C(C[C@@](C)(CO)C2)C1=O
InChIInChI=1S/C14H18O4/c1-8-9(3-4-15)13(18)11-6-14(2,7-16)5-10(11)12(8)17/h15-16H,3-7H2,1-2H3/t14-/m1/s1
InChIKeyZJUSBIHJNNDXNV-CQSZACIVSA-N
MW250.29 g/mol
LogP0.93
Rot. Bonds3

About (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione

(2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione (PubChem CID 100927704) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione.

Molecular Properties

Compound Name(2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione
PubChem CID100927704
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione
SMILESCC1=C(CCO)C(=O)C2=C(C[C@@](C)(CO)C2)C1=O
InChIInChI=1S/C14H18O4/c1-8-9(3-4-15)13(18)11-6-14(2,7-16)5-10(11)12(8)17/h15-16H,3-7H2,1-2H3/t14-/m1/s1
InChIKeyZJUSBIHJNNDXNV-CQSZACIVSA-N
XLogP0.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione?
The IUPAC name of (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione (CID 100927704) is (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione.
What is the SMILES notation for (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione?
The canonical SMILES for (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione is CC1=C(CCO)C(=O)C2=C(C[C@@](C)(CO)C2)C1=O.
What is the InChIKey of (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione?
The InChIKey is ZJUSBIHJNNDXNV-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-9(3-4-15)13(18)11-6-14(2,7-16)5-10(11)12(8)17/h15-16H,3-7H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione?
(2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione has a molecular weight of 250.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(2-hydroxyethyl)-2-(hydroxymethyl)-2,6-dimethyl-1,3-dihydroindene-4,7-dione is sourced from PubChem (CID 100927704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).