ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate

C22H34O16 — CID 118203008

IUPACethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate
SMILESCCOC(=O)OC1C(OC)C(OC(=O)OCC)C(OC(=O)OCC)C(OC(=O)OCC)C1OC(=O)OCC
InChIInChI=1S/C22H34O16/c1-7-29-18(23)34-13-12(28-6)14(35-19(24)30-8-2)16(37-21(26)32-10-4)17(38-22(27)33-11-5)15(13)36-20(25)31-9-3/h12-17H,7-11H2,1-6H3
InChIKeyMAHJGRKVZCBJPQ-UHFFFAOYSA-N
MW554.50 g/mol
LogP2.72
Rot. Bonds11

About ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate

ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate (PubChem CID 118203008) has the molecular formula C22H34O16 and a molecular weight of 554.50 g/mol. Its IUPAC name is ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate.

Molecular Properties

Compound Nameethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate
PubChem CID118203008
Molecular FormulaC22H34O16
Molecular Weight554.50 g/mol
Exact Mass554.18
IUPAC Nameethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate
SMILESCCOC(=O)OC1C(OC)C(OC(=O)OCC)C(OC(=O)OCC)C(OC(=O)OCC)C1OC(=O)OCC
InChIInChI=1S/C22H34O16/c1-7-29-18(23)34-13-12(28-6)14(35-19(24)30-8-2)16(37-21(26)32-10-4)17(38-22(27)33-11-5)15(13)36-20(25)31-9-3/h12-17H,7-11H2,1-6H3
InChIKeyMAHJGRKVZCBJPQ-UHFFFAOYSA-N
XLogP2.72
TPSA186.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate 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

[2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate
CID 118203048
[(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate
CID 101247633
[(1S,4R)-4-ethoxycarbonyloxycyclopent-2-en-1-yl] ethyl carbonate
CID 10514412
[2,3-bis(trifluoromethylsulfonyl)cyclopropyl] ethyl carbonate
CID 89179123
CID 175796855
CID 175796855
magnesium;diethyl carbonate;hydride
CID 173249173
acetylene;diethyl carbonate
CID 87073597
[(1R,2S)-2-aminocyclohexyl] ethyl carbonate
CID 70041811
[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate
CID 23066426
CID 175269376
CID 175269376
ethanol;ethyl methyl carbonate
CID 161101393
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918

Frequently Asked Questions

What is the IUPAC name of ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate?
The IUPAC name of ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate (CID 118203008) is ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate.
What is the SMILES notation for ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate?
The canonical SMILES for ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate is CCOC(=O)OC1C(OC)C(OC(=O)OCC)C(OC(=O)OCC)C(OC(=O)OCC)C1OC(=O)OCC.
What is the InChIKey of ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate?
The InChIKey is MAHJGRKVZCBJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O16/c1-7-29-18(23)34-13-12(28-6)14(35-19(24)30-8-2)16(37-21(26)32-10-4)17(38-22(27)33-11-5)15(13)36-20(25)31-9-3/h12-17H,7-11H2,1-6H3.
What are the key properties of ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate?
ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate has a molecular weight of 554.50 g/mol, XLogP of 2.72, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2,3,4,5-tetrakis(ethoxycarbonyloxy)-6-methoxycyclohexyl] carbonate is sourced from PubChem (CID 118203008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).