(3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol

C21H45O13P — CID 154776161

IUPAC(3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol
SMILESCCOCOCC(O)[C@@H](OCOCC)[C@H](OCOCC)[C@@H](OCOCC)C(O)CP(=O)(OC)OC
InChIInChI=1S/C21H45O13P/c1-7-27-13-31-11-17(22)19(32-14-28-8-2)21(34-16-30-10-4)20(33-15-29-9-3)18(23)12-35(24,25-5)26-6/h17-23H,7-16H2,1-6H3/t17?,18?,19-,20+,21+/m1/s1
InChIKeySCLBCMCXPRADKK-KJFGXLEFSA-N
MW536.55 g/mol
LogP1.34
Rot. Bonds25

About (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol

(3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol (PubChem CID 154776161) has the molecular formula C21H45O13P and a molecular weight of 536.55 g/mol. Its IUPAC name is (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol.

Molecular Properties

Compound Name(3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol
PubChem CID154776161
Molecular FormulaC21H45O13P
Molecular Weight536.55 g/mol
Exact Mass536.26
IUPAC Name(3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol
SMILESCCOCOCC(O)[C@@H](OCOCC)[C@H](OCOCC)[C@@H](OCOCC)C(O)CP(=O)(OC)OC
InChIInChI=1S/C21H45O13P/c1-7-27-13-31-11-17(22)19(32-14-28-8-2)21(34-16-30-10-4)20(33-15-29-9-3)18(23)12-35(24,25-5)26-6/h17-23H,7-16H2,1-6H3/t17?,18?,19-,20+,21+/m1/s1
InChIKeySCLBCMCXPRADKK-KJFGXLEFSA-N
XLogP1.34
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol 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

3-dimethoxyphosphorylpropane-1,2-diol
CID 129239844
[(3S)-1-dimethoxyphosphoryl-2-hydroxy-5-methylhexan-3-yl]-trimethylazanium
CID 59271727
2-[(1R)-2-dimethoxyphosphoryl-1-hydroxyethyl]phenol
CID 102595355
5-(ethoxymethoxy)-1,4,6-tris(oxiran-2-ylmethoxy)hexane-2,3-diol
CID 155465084
1-dimethoxyphosphoryltridecan-2-ol
CID 15584231
1-(ethoxymethoxy)butan-1-ol
CID 19047954
(1R)-1-(2-aminophenyl)-2-dimethoxyphosphorylethanol
CID 101339254
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
3-dimethoxyphosphoryl-2-methylpropanoic acid
CID 88734508
azane;ethoxyethane;phosphoric acid;propan-2-ol
CID 174578801
bis(dimethoxymethane);ethoxymethoxyethane
CID 158499247
ethyl 2-(ethoxymethoxy)propanoate
CID 21189118

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol?
The IUPAC name of (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol (CID 154776161) is (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol.
What is the SMILES notation for (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol?
The canonical SMILES for (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol is CCOCOCC(O)[C@@H](OCOCC)[C@H](OCOCC)[C@@H](OCOCC)C(O)CP(=O)(OC)OC.
What is the InChIKey of (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol?
The InChIKey is SCLBCMCXPRADKK-KJFGXLEFSA-N. The full InChI is InChI=1S/C21H45O13P/c1-7-27-13-31-11-17(22)19(32-14-28-8-2)21(34-16-30-10-4)20(33-15-29-9-3)18(23)12-35(24,25-5)26-6/h17-23H,7-16H2,1-6H3/t17?,18?,19-,20+,21+/m1/s1.
What are the key properties of (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol?
(3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol has a molecular weight of 536.55 g/mol, XLogP of 1.34, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-1-dimethoxyphosphoryl-3,4,5,7-tetrakis(ethoxymethoxy)heptane-2,6-diol is sourced from PubChem (CID 154776161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).