2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate

C25H28O21 — CID 163673626

IUPAC2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate
SMILESCCC1(O)CC(=O)OC1=O.O=C(O)CC1(O)CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)OC1=O.O=COC1(O)CC(=O)CC(=O)C1
InChIInChI=1S/C12H12O12.C7H8O5.C6H8O4/c13-5(14)1-11(21)3-7(17)23-8(18)4-12(22,2-6(15)16)10(20)24-9(11)19;8-4-12-7(11)2-5(9)1-6(10)3-7;1-2-6(9)3-4(7)10-5(6)8/h21-22H,1-4H2,(H,13,14)(H,15,16);4,11H,1-3H2;9H,2-3H2,1H3
InChIKeyJESHXRXUPCMCNT-UHFFFAOYSA-N
MW664.48 g/mol
LogP-3.90
Rot. Bonds7

About 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate

2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate (PubChem CID 163673626) has the molecular formula C25H28O21 and a molecular weight of 664.48 g/mol. Its IUPAC name is 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate.

Molecular Properties

Compound Name2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate
PubChem CID163673626
Molecular FormulaC25H28O21
Molecular Weight664.48 g/mol
Exact Mass664.11
IUPAC Name2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate
SMILESCCC1(O)CC(=O)OC1=O.O=C(O)CC1(O)CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)OC1=O.O=COC1(O)CC(=O)CC(=O)C1
InChIInChI=1S/C12H12O12.C7H8O5.C6H8O4/c13-5(14)1-11(21)3-7(17)23-8(18)4-12(22,2-6(15)16)10(20)24-9(11)19;8-4-12-7(11)2-5(9)1-6(10)3-7;1-2-6(9)3-4(7)10-5(6)8/h21-22H,1-4H2,(H,13,14)(H,15,16);4,11H,1-3H2;9H,2-3H2,1H3
InChIKeyJESHXRXUPCMCNT-UHFFFAOYSA-N
XLogP-3.90
TPSA346.07 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.48
LogP ≤ 5-3.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate?
The IUPAC name of 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate (CID 163673626) is 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate.
What is the SMILES notation for 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate?
The canonical SMILES for 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate is CCC1(O)CC(=O)OC1=O.O=C(O)CC1(O)CC(=O)OC(=O)CC(O)(CC(=O)O)C(=O)OC1=O.O=COC1(O)CC(=O)CC(=O)C1.
What is the InChIKey of 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate?
The InChIKey is JESHXRXUPCMCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O12.C7H8O5.C6H8O4/c13-5(14)1-11(21)3-7(17)23-8(18)4-12(22,2-6(15)16)10(20)24-9(11)19;8-4-12-7(11)2-5(9)1-6(10)3-7;1-2-6(9)3-4(7)10-5(6)8/h21-22H,1-4H2,(H,13,14)(H,15,16);4,11H,1-3H2;9H,2-3H2,1H3.
What are the key properties of 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate?
2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate has a molecular weight of 664.48 g/mol, XLogP of -3.90, 7 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(carboxymethyl)-3,9-dihydroxy-2,5,7,10-tetraoxo-1,6-dioxecan-3-yl]acetic acid;3-ethyl-3-hydroxyoxolane-2,5-dione;(1-hydroxy-3,5-dioxocyclohexyl) formate is sourced from PubChem (CID 163673626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).