3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one

C25H32BrNO9 — CID 173276722

IUPAC3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one
SMILESC=CCOc1c(C(C)=NOCCBr)c(=O)oc2c(C)c([C@@H]3O[C@](C)(CO)[C@H](OC)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C25H32BrNO9/c1-6-10-33-21-16-8-7-15(22-18(29)19(30)23(32-5)25(4,12-28)36-22)13(2)20(16)35-24(31)17(21)14(3)27-34-11-9-26/h6-8,18-19,22-23,28-30H,1,9-12H2,2-5H3/t18-,19-,22+,23-,25-/m1/s1
InChIKeyGACURQMDGDGLCV-RAPMJQEXSA-N
MW570.43 g/mol
LogP2.36
Rot. Bonds10

About 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one

3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one (PubChem CID 173276722) has the molecular formula C25H32BrNO9 and a molecular weight of 570.43 g/mol. Its IUPAC name is 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one.

Molecular Properties

Compound Name3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one
PubChem CID173276722
Molecular FormulaC25H32BrNO9
Molecular Weight570.43 g/mol
Exact Mass569.13
IUPAC Name3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one
SMILESC=CCOc1c(C(C)=NOCCBr)c(=O)oc2c(C)c([C@@H]3O[C@](C)(CO)[C@H](OC)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C25H32BrNO9/c1-6-10-33-21-16-8-7-15(22-18(29)19(30)23(32-5)25(4,12-28)36-22)13(2)20(16)35-24(31)17(21)14(3)27-34-11-9-26/h6-8,18-19,22-23,28-30H,1,9-12H2,2-5H3/t18-,19-,22+,23-,25-/m1/s1
InChIKeyGACURQMDGDGLCV-RAPMJQEXSA-N
XLogP2.36
TPSA140.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one?
The IUPAC name of 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one (CID 173276722) is 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one.
What is the SMILES notation for 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one?
The canonical SMILES for 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one is C=CCOc1c(C(C)=NOCCBr)c(=O)oc2c(C)c([C@@H]3O[C@](C)(CO)[C@H](OC)[C@H](O)[C@H]3O)ccc12.
What is the InChIKey of 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one?
The InChIKey is GACURQMDGDGLCV-RAPMJQEXSA-N. The full InChI is InChI=1S/C25H32BrNO9/c1-6-10-33-21-16-8-7-15(22-18(29)19(30)23(32-5)25(4,12-28)36-22)13(2)20(16)35-24(31)17(21)14(3)27-34-11-9-26/h6-8,18-19,22-23,28-30H,1,9-12H2,2-5H3/t18-,19-,22+,23-,25-/m1/s1.
What are the key properties of 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one?
3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one has a molecular weight of 570.43 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-bromoethoxy)-C-methylcarbonimidoyl]-7-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]-8-methyl-4-prop-2-enoxychromen-2-one is sourced from PubChem (CID 173276722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).