7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid

C22H24N2O7 — CID 161076297

IUPAC7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid
SMILESCC(=O)OC[C@H]1O[C@H](C#Cc2cc(C(=O)O)cc3cn[nH]c23)[C@@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H24N2O7/c1-11-12(2)21(30-14(4)26)18(31-19(11)10-29-13(3)25)6-5-15-7-16(22(27)28)8-17-9-23-24-20(15)17/h7-9,11-12,18-19,21H,10H2,1-4H3,(H,23,24)(H,27,28)/t11-,12-,18+,19+,21-/m0/s1
InChIKeyXKMILKMHVRSETC-SXFIUEQBSA-N
MW428.44 g/mol
LogP2.15
Rot. Bonds4

About 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid

7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid (PubChem CID 161076297) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid
PubChem CID161076297
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid
SMILESCC(=O)OC[C@H]1O[C@H](C#Cc2cc(C(=O)O)cc3cn[nH]c23)[C@@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H24N2O7/c1-11-12(2)21(30-14(4)26)18(31-19(11)10-29-13(3)25)6-5-15-7-16(22(27)28)8-17-9-23-24-20(15)17/h7-9,11-12,18-19,21H,10H2,1-4H3,(H,23,24)(H,27,28)/t11-,12-,18+,19+,21-/m0/s1
InChIKeyXKMILKMHVRSETC-SXFIUEQBSA-N
XLogP2.15
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-7-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-1H-indazole-5-carboxamide
CID 166797449
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
(3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol
CID 166797451
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 126550256
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]oxan-2-yl]methyl acetate
CID 11422051
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-cyanooxan-2-yl]methyl acetate
CID 14352352
(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
CID 58326005

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid?
The IUPAC name of 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid (CID 161076297) is 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid.
What is the SMILES notation for 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid?
The canonical SMILES for 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid is CC(=O)OC[C@H]1O[C@H](C#Cc2cc(C(=O)O)cc3cn[nH]c23)[C@@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid?
The InChIKey is XKMILKMHVRSETC-SXFIUEQBSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-11-12(2)21(30-14(4)26)18(31-19(11)10-29-13(3)25)6-5-15-7-16(22(27)28)8-17-9-23-24-20(15)17/h7-9,11-12,18-19,21H,10H2,1-4H3,(H,23,24)(H,27,28)/t11-,12-,18+,19+,21-/m0/s1.
What are the key properties of 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid?
7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2R,3S,4S,5S,6S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]ethynyl]-1H-indazole-5-carboxylic acid is sourced from PubChem (CID 161076297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).