2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate

C28H27ClO8 — CID 118263246

IUPAC2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(CC(CCOC(C)=O)(c3ccccc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C28H27ClO8/c1-15-12-19(31)18-14-27(10-11-35-16(2)30,17-8-6-5-7-9-17)37-26(18)28(15)25(32)22-20(33-3)13-21(34-4)23(29)24(22)36-28/h5-9,13,15H,10-12,14H2,1-4H3/t15-,27?,28-/m1/s1
InChIKeyANCNSUXIBIXEJP-CQYIRWNQSA-N
MW526.97 g/mol
LogP4.80
Rot. Bonds6

About 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate

2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate (PubChem CID 118263246) has the molecular formula C28H27ClO8 and a molecular weight of 526.97 g/mol. Its IUPAC name is 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate
PubChem CID118263246
Molecular FormulaC28H27ClO8
Molecular Weight526.97 g/mol
Exact Mass526.14
IUPAC Name2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(CC(CCOC(C)=O)(c3ccccc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C28H27ClO8/c1-15-12-19(31)18-14-27(10-11-35-16(2)30,17-8-6-5-7-9-17)37-26(18)28(15)25(32)22-20(33-3)13-21(34-4)23(29)24(22)36-28/h5-9,13,15H,10-12,14H2,1-4H3/t15-,27?,28-/m1/s1
InChIKeyANCNSUXIBIXEJP-CQYIRWNQSA-N
XLogP4.80
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate with MolForge

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Related Compounds

(2S,6'R)-7-chloro-2'-(2-hydroxyethyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 118263244
(2S,2'S,6'R)-7-chloro-2'-(2-hydroxyethyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 118254227
2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 123704177
(2S,2'R,6'R)-2'-(2-bromoethyl)-7-chloro-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 73331628
(2S,2'R,6'R)-7-chloro-2'-(4-hydroxybutyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 73330912
(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-2'-[2-(4-methylpiperazin-1-yl)ethyl]-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 73331631
(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione
CID 144564119
(2S,6'R)-7-chloro-2'-[4-[(dimethylamino)methyl]phenyl]-4,6-dimethoxy-6'-methylspiro[1-benzofuran-2,7'-2,3,5,6-tetrahydro-1-benzofuran]-3,4'-dione
CID 73331207
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 56950846
N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide
CID 163092680
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate?
The IUPAC name of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate (CID 118263246) is 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate.
What is the SMILES notation for 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate?
The canonical SMILES for 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(CC(CCOC(C)=O)(c3ccccc3)O2)C(=O)C[C@H]1C.
What is the InChIKey of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate?
The InChIKey is ANCNSUXIBIXEJP-CQYIRWNQSA-N. The full InChI is InChI=1S/C28H27ClO8/c1-15-12-19(31)18-14-27(10-11-35-16(2)30,17-8-6-5-7-9-17)37-26(18)28(15)25(32)22-20(33-3)13-21(34-4)23(29)24(22)36-28/h5-9,13,15H,10-12,14H2,1-4H3/t15-,27?,28-/m1/s1.
What are the key properties of 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate?
2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate has a molecular weight of 526.97 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3,4'-dioxo-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-2'-yl]ethyl acetate is sourced from PubChem (CID 118263246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).