(4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide

C49H50ClIO27 — CID 159247020

IUPAC(4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide
SMILESCOC(=O)Oc1ccc(C(=O)Cl)cc1OC.COC(=O)Oc1ccc(C(=O)OCOC(=O)c2ccc(OC(=O)OC)c(OC)c2)cc1OC.COc1cc(C(=O)OCOC(=O)c2ccc(O)c(OC)c2)ccc1O.I.OCO
InChIInChI=1S/C21H20O12.C17H16O8.C10H9ClO5.CH4O2.HI/c1-26-16-9-12(5-7-14(16)32-20(24)28-3)18(22)30-11-31-19(23)13-6-8-15(17(10-13)27-2)33-21(25)29-4;1-22-14-7-10(3-5-12(14)18)16(20)24-9-25-17(21)11-4-6-13(19)15(8-11)23-2;1-14-8-5-6(9(11)12)3-4-7(8)16-10(13)15-2;2-1-3;/h5-10H,11H2,1-4H3;3-8,18-19H,9H2,1-2H3;3-5H,1-2H3;2-3H,1H2;1H
InChIKeyGVFNTRFMIQCDND-UHFFFAOYSA-N
MW1233.27 g/mol
LogP6.82
Rot. Bonds17

About (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide

(4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide (PubChem CID 159247020) has the molecular formula C49H50ClIO27 and a molecular weight of 1233.27 g/mol. Its IUPAC name is (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide.

Molecular Properties

Compound Name(4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide
PubChem CID159247020
Molecular FormulaC49H50ClIO27
Molecular Weight1233.27 g/mol
Exact Mass1232.13
IUPAC Name(4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide
SMILESCOC(=O)Oc1ccc(C(=O)Cl)cc1OC.COC(=O)Oc1ccc(C(=O)OCOC(=O)c2ccc(OC(=O)OC)c(OC)c2)cc1OC.COc1cc(C(=O)OCOC(=O)c2ccc(O)c(OC)c2)ccc1O.I.OCO
InChIInChI=1S/C21H20O12.C17H16O8.C10H9ClO5.CH4O2.HI/c1-26-16-9-12(5-7-14(16)32-20(24)28-3)18(22)30-11-31-19(23)13-6-8-15(17(10-13)27-2)33-21(25)29-4;1-22-14-7-10(3-5-12(14)18)16(20)24-9-25-17(21)11-4-6-13(19)15(8-11)23-2;1-14-8-5-6(9(11)12)3-4-7(8)16-10(13)15-2;2-1-3;/h5-10H,11H2,1-4H3;3-8,18-19H,9H2,1-2H3;3-5H,1-2H3;2-3H,1H2;1H
InChIKeyGVFNTRFMIQCDND-UHFFFAOYSA-N
XLogP6.82
TPSA355.93 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.27
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide with MolForge

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Related Compounds

3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
[3,4-bis[(4-hydroxy-3-methoxybenzoyl)oxy]phenyl] 4-hydroxy-3-methoxybenzoate
CID 101473497
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
(5-carbamoyl-2-methoxyphenyl) methyl carbonate
CID 122661696
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
2-iodobutane;methyl 4-butan-2-yloxy-3-methoxybenzoate;methyl 4-hydroxy-3-methoxybenzoate
CID 159584803
(2-methoxycarbonylphenyl) 4-hydroxy-3-methoxybenzoate
CID 59397478
4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
CID 88883544
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948
butan-1-amine;3,4-dimethoxybenzoyl chloride
CID 159626817

Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide?
The IUPAC name of (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide (CID 159247020) is (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide.
What is the SMILES notation for (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide?
The canonical SMILES for (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide is COC(=O)Oc1ccc(C(=O)Cl)cc1OC.COC(=O)Oc1ccc(C(=O)OCOC(=O)c2ccc(OC(=O)OC)c(OC)c2)cc1OC.COc1cc(C(=O)OCOC(=O)c2ccc(O)c(OC)c2)ccc1O.I.OCO.
What is the InChIKey of (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide?
The InChIKey is GVFNTRFMIQCDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O12.C17H16O8.C10H9ClO5.CH4O2.HI/c1-26-16-9-12(5-7-14(16)32-20(24)28-3)18(22)30-11-31-19(23)13-6-8-15(17(10-13)27-2)33-21(25)29-4;1-22-14-7-10(3-5-12(14)18)16(20)24-9-25-17(21)11-4-6-13(19)15(8-11)23-2;1-14-8-5-6(9(11)12)3-4-7(8)16-10(13)15-2;2-1-3;/h5-10H,11H2,1-4H3;3-8,18-19H,9H2,1-2H3;3-5H,1-2H3;2-3H,1H2;1H.
What are the key properties of (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide?
(4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide has a molecular weight of 1233.27 g/mol, XLogP of 6.82, 17 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoyl-2-methoxyphenyl) methyl carbonate;(4-hydroxy-3-methoxybenzoyl)oxymethyl 4-hydroxy-3-methoxybenzoate;methanediol;(3-methoxy-4-methoxycarbonyloxybenzoyl)oxymethyl 3-methoxy-4-methoxycarbonyloxybenzoate;hydroiodide is sourced from PubChem (CID 159247020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).