2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid

C24H45O18P3 — CID 87475014

IUPAC2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid
SMILESCCCCOC1C(OCCCC)[C@@H](OCCCC)[C@H](OP(=O)(O)CC(=O)O)C(OP(=O)(O)CC(=O)O)[C@H]1OP(=O)(O)CC(=O)O
InChIInChI=1S/C24H45O18P3/c1-4-7-10-37-19-20(38-11-8-5-2)22(40-43(31,32)13-16(25)26)24(42-45(35,36)15-18(29)30)23(21(19)39-12-9-6-3)41-44(33,34)14-17(27)28/h19-24H,4-15H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19?,20-,21?,22+,23+,24?/m1/s1
InChIKeyFABRBYGGVXJGNM-AKSICLQRSA-N
MW714.53 g/mol
LogP2.52
Rot. Bonds24

About 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid

2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid (PubChem CID 87475014) has the molecular formula C24H45O18P3 and a molecular weight of 714.53 g/mol. Its IUPAC name is 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid.

Molecular Properties

Compound Name2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid
PubChem CID87475014
Molecular FormulaC24H45O18P3
Molecular Weight714.53 g/mol
Exact Mass714.18
IUPAC Name2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid
SMILESCCCCOC1C(OCCCC)[C@@H](OCCCC)[C@H](OP(=O)(O)CC(=O)O)C(OP(=O)(O)CC(=O)O)[C@H]1OP(=O)(O)CC(=O)O
InChIInChI=1S/C24H45O18P3/c1-4-7-10-37-19-20(38-11-8-5-2)22(40-43(31,32)13-16(25)26)24(42-45(35,36)15-18(29)30)23(21(19)39-12-9-6-3)41-44(33,34)14-17(27)28/h19-24H,4-15H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19?,20-,21?,22+,23+,24?/m1/s1
InChIKeyFABRBYGGVXJGNM-AKSICLQRSA-N
XLogP2.52
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.53
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 18394293
hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid
CID 87476517
2-[[2-[carboxymethyl(hydroxy)phosphoryl]oxycyclohexyl]oxy-hydroxyphosphoryl]acetic acid
CID 159109460
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
[(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
CID 87477569
2-dioctoxyphosphorylacetic acid
CID 121493906
2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
CID 54506879
butoxy(ethyl)phosphinic acid
CID 71353007
2-[dodecyl(hydroxy)phosphoryl]acetic acid
CID 56691297
2-[[(1S,2S)-2-butoxycyclopentyl]-(carboxymethyl)amino]acetic acid
CID 118026795
2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid
CID 87059466
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid?
The IUPAC name of 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid (CID 87475014) is 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid.
What is the SMILES notation for 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid?
The canonical SMILES for 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid is CCCCOC1C(OCCCC)[C@@H](OCCCC)[C@H](OP(=O)(O)CC(=O)O)C(OP(=O)(O)CC(=O)O)[C@H]1OP(=O)(O)CC(=O)O.
What is the InChIKey of 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid?
The InChIKey is FABRBYGGVXJGNM-AKSICLQRSA-N. The full InChI is InChI=1S/C24H45O18P3/c1-4-7-10-37-19-20(38-11-8-5-2)22(40-43(31,32)13-16(25)26)24(42-45(35,36)15-18(29)30)23(21(19)39-12-9-6-3)41-44(33,34)14-17(27)28/h19-24H,4-15H2,1-3H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19?,20-,21?,22+,23+,24?/m1/s1.
What are the key properties of 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid?
2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid has a molecular weight of 714.53 g/mol, XLogP of 2.52, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid is sourced from PubChem (CID 87475014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).