methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

C28H27ClO11 — CID 125428254

IUPACmethyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C28H27ClO11/c1-12-6-15(30)21(14(9-20(31)37-5)13-7-18(36-4)24-19(8-13)38-11-39-24)26(32)28(12)27(33)22-16(34-2)10-17(35-3)23(29)25(22)40-28/h7-8,10,12,14,32H,6,9,11H2,1-5H3/t12-,14+,28+/m1/s1
InChIKeyBPRJCILPIRGZTM-UKDVYOIMSA-N
MW574.97 g/mol
LogP4.18
Rot. Bonds7

About methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate

methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate (PubChem CID 125428254) has the molecular formula C28H27ClO11 and a molecular weight of 574.97 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
PubChem CID125428254
Molecular FormulaC28H27ClO11
Molecular Weight574.97 g/mol
Exact Mass574.12
IUPAC Namemethyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C28H27ClO11/c1-12-6-15(30)21(14(9-20(31)37-5)13-7-18(36-4)24-19(8-13)38-11-39-24)26(32)28(12)27(33)22-16(34-2)10-17(35-3)23(29)25(22)40-28/h7-8,10,12,14,32H,6,9,11H2,1-5H3/t12-,14+,28+/m1/s1
InChIKeyBPRJCILPIRGZTM-UKDVYOIMSA-N
XLogP4.18
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.97
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate with MolForge

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Related Compounds

methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]propanoate
CID 125429186
methyl (3S)-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-3-methoxyphenyl)propanoate
CID 125428754
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(3-chloro-4-hydroxyphenyl)propanoate
CID 125429127
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
methyl (3R)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-4-methylpentanoate
CID 125428416
N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
CID 163094169
methyl (3R)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(2,4-dimethoxyphenyl)propanoate
CID 125429420
N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
CID 163019820
3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide
CID 135640573
3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 135640583
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 162902229
methyl (3R)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]propanoate
CID 125428264

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate (CID 125428254) is methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate is COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is BPRJCILPIRGZTM-UKDVYOIMSA-N. The full InChI is InChI=1S/C28H27ClO11/c1-12-6-15(30)21(14(9-20(31)37-5)13-7-18(36-4)24-19(8-13)38-11-39-24)26(32)28(12)27(33)22-16(34-2)10-17(35-3)23(29)25(22)40-28/h7-8,10,12,14,32H,6,9,11H2,1-5H3/t12-,14+,28+/m1/s1.
What are the key properties of methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate?
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 574.97 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 125428254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).