16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one

C20H22ClNO8 — CID 72606687

IUPAC16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESCC1CC2OC2C=CC=CC(=NOCC(O)O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H22ClNO8/c1-10-6-16-15(30-16)5-3-2-4-11(22-28-9-17(25)26)7-12-18(20(27)29-10)13(23)8-14(24)19(12)21/h2-5,8,10,15-17,23-26H,6-7,9H2,1H3
InChIKeyCUQOGGBENDKGML-UHFFFAOYSA-N
MW439.85 g/mol
LogP1.81
Rot. Bonds3

About 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one

16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (PubChem CID 72606687) has the molecular formula C20H22ClNO8 and a molecular weight of 439.85 g/mol. Its IUPAC name is 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.

Molecular Properties

Compound Name16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
PubChem CID72606687
Molecular FormulaC20H22ClNO8
Molecular Weight439.85 g/mol
Exact Mass439.10
IUPAC Name16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESCC1CC2OC2C=CC=CC(=NOCC(O)O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H22ClNO8/c1-10-6-16-15(30-16)5-3-2-4-11(22-28-9-17(25)26)7-12-18(20(27)29-10)13(23)8-14(24)19(12)21/h2-5,8,10,15-17,23-26H,6-7,9H2,1H3
InChIKeyCUQOGGBENDKGML-UHFFFAOYSA-N
XLogP1.81
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one with MolForge

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Related Compounds

(4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 161456444
(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 91423090
methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate
CID 152888326
3-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]-1-methylimidazolidine-2,4-dione
CID 23375974
(9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 172984098
1-[2-[(E)-[(4R,6S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one
CID 126704447
1-[2-[(Z)-[(4R,6R,8R,9Z,11Z)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]pyrrolidin-2-one
CID 101157355
2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-cyclopentylacetamide
CID 10994758
(4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 12992017
methyl 2-[[2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetyl]amino]acetate
CID 10907341
1-[2-[(Z)-[(9E,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyethyl]azepan-2-one
CID 23376562
2-[(Z)-[(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-(2-ethoxyethyl)acetamide
CID 172967279

Frequently Asked Questions

What is the IUPAC name of 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The IUPAC name of 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (CID 72606687) is 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.
What is the SMILES notation for 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The canonical SMILES for 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is CC1CC2OC2C=CC=CC(=NOCC(O)O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The InChIKey is CUQOGGBENDKGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO8/c1-10-6-16-15(30-16)5-3-2-4-11(22-28-9-17(25)26)7-12-18(20(27)29-10)13(23)8-14(24)19(12)21/h2-5,8,10,15-17,23-26H,6-7,9H2,1H3.
What are the key properties of 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one has a molecular weight of 439.85 g/mol, XLogP of 1.81, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is sourced from PubChem (CID 72606687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).