methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate

C26H25ClNO10- — CID 163121726

IUPACmethyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate
SMILESCOC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(N([O-])O)cc1
InChIInChI=1S/C26H25ClNO10/c1-12-9-16(29)20(15(10-19(30)37-4)13-5-7-14(8-6-13)28(33)34)24(31)26(12)25(32)21-17(35-2)11-18(36-3)22(27)23(21)38-26/h5-8,11-12,15,31,33H,9-10H2,1-4H3/q-1/t12-,15?,26+/m1/s1
InChIKeyMKISPHDWKYQYOR-UKCGDORRSA-N
MW546.94 g/mol
LogP4.13
Rot. Bonds7

About methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate

methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate (PubChem CID 163121726) has the molecular formula C26H25ClNO10- and a molecular weight of 546.94 g/mol. Its IUPAC name is methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate
PubChem CID163121726
Molecular FormulaC26H25ClNO10-
Molecular Weight546.94 g/mol
Exact Mass546.12
IUPAC Namemethyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate
SMILESCOC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(N([O-])O)cc1
InChIInChI=1S/C26H25ClNO10/c1-12-9-16(29)20(15(10-19(30)37-4)13-5-7-14(8-6-13)28(33)34)24(31)26(12)25(32)21-17(35-2)11-18(36-3)22(27)23(21)38-26/h5-8,11-12,15,31,33H,9-10H2,1-4H3/q-1/t12-,15?,26+/m1/s1
InChIKeyMKISPHDWKYQYOR-UKCGDORRSA-N
XLogP4.13
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate?
The IUPAC name of methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate (CID 163121726) is methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate is COC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(N([O-])O)cc1.
What is the InChIKey of methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate?
The InChIKey is MKISPHDWKYQYOR-UKCGDORRSA-N. The full InChI is InChI=1S/C26H25ClNO10/c1-12-9-16(29)20(15(10-19(30)37-4)13-5-7-14(8-6-13)28(33)34)24(31)26(12)25(32)21-17(35-2)11-18(36-3)22(27)23(21)38-26/h5-8,11-12,15,31,33H,9-10H2,1-4H3/q-1/t12-,15?,26+/m1/s1.
What are the key properties of methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate?
methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate has a molecular weight of 546.94 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate is sourced from PubChem (CID 163121726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).