hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium

C15H22NO4+ — CID 102009877

IUPAChydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium
SMILESCc1cc2c(c(C)c1[C@H](O)CO[N+](=O)O)CC(C)(C)C2
InChIInChI=1S/C15H22NO4/c1-9-5-11-6-15(3,4)7-12(11)10(2)14(9)13(17)8-20-16(18)19/h5,13,17H,6-8H2,1-4H3,(H,18,19)/q+1/t13-/m1/s1
InChIKeyRTMHWTPLDPIOKR-CYBMUJFWSA-N
MW280.34 g/mol
LogP2.56
Rot. Bonds4

About hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium

hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium (PubChem CID 102009877) has the molecular formula C15H22NO4+ and a molecular weight of 280.34 g/mol. Its IUPAC name is hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium.

Molecular Properties

Compound Namehydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium
PubChem CID102009877
Molecular FormulaC15H22NO4+
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Namehydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium
SMILESCc1cc2c(c(C)c1[C@H](O)CO[N+](=O)O)CC(C)(C)C2
InChIInChI=1S/C15H22NO4/c1-9-5-11-6-15(3,4)7-12(11)10(2)14(9)13(17)8-20-16(18)19/h5,13,17H,6-8H2,1-4H3,(H,18,19)/q+1/t13-/m1/s1
InChIKeyRTMHWTPLDPIOKR-CYBMUJFWSA-N
XLogP2.56
TPSA69.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

11-Hydroxydehydrobotrydienol
CID 10658336
Dehydrobotrydienol
CID 10728408
Alcyopterosins O
CID 10847307
12-Hydroxydehydrobotrydienol
CID 10610690
Anmindenol B
CID 90682924
Alcyopterosin G
CID 10492931
Alcyopterosin H
CID 10516792
Alcyopterosin B
CID 10754035
Russujaponol F
CID 101416477
6-tert-butyl-2,3-dihydro-1H-inden-1-ol
CID 18402850
Russujaponol E
CID 16086517
Hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium
CID 102009878

Frequently Asked Questions

What is the IUPAC name of hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium?
The IUPAC name of hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium (CID 102009877) is hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium.
What is the SMILES notation for hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium?
The canonical SMILES for hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium is Cc1cc2c(c(C)c1[C@H](O)CO[N+](=O)O)CC(C)(C)C2.
What is the InChIKey of hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium?
The InChIKey is RTMHWTPLDPIOKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22NO4/c1-9-5-11-6-15(3,4)7-12(11)10(2)14(9)13(17)8-20-16(18)19/h5,13,17H,6-8H2,1-4H3,(H,18,19)/q+1/t13-/m1/s1.
What are the key properties of hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium?
hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium has a molecular weight of 280.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(2S)-2-hydroxy-2-(2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethoxy]-oxoazanium is sourced from PubChem (CID 102009877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).