(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

C27H28ClNO6 — CID 73331207

IUPAC(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(CC(c3ccc(CN(C)C)cc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C27H28ClNO6/c1-14-10-18(30)17-11-19(16-8-6-15(7-9-16)13-29(2)3)34-26(17)27(14)25(31)22-20(32-4)12-21(33-5)23(28)24(22)35-27/h6-9,12,14,19H,10-11,13H2,1-5H3/t14-,19?,27-/m1/s1
InChIKeyAQAYBVRWVBCQCL-BQEBOXFOSA-N
MW497.98 g/mol
LogP4.76
Rot. Bonds5

About (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

(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 (PubChem CID 73331207) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73331207
Molecular FormulaC27H28ClNO6
Molecular Weight497.98 g/mol
Exact Mass497.16
IUPAC Name(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(CC(c3ccc(CN(C)C)cc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C27H28ClNO6/c1-14-10-18(30)17-11-19(16-8-6-15(7-9-16)13-29(2)3)34-26(17)27(14)25(31)22-20(32-4)12-21(33-5)23(28)24(22)35-27/h6-9,12,14,19H,10-11,13H2,1-5H3/t14-,19?,27-/m1/s1
InChIKeyAQAYBVRWVBCQCL-BQEBOXFOSA-N
XLogP4.76
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
(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
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'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
(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,7'R)-7-chloro-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-7,8-dihydroquinoline]-3,5'-dione
CID 118254223
(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,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,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[methyl(pyridin-2-yl)amino]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254226
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(CC(c3ccc(CN(C)C)cc3)O2)C(=O)C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is AQAYBVRWVBCQCL-BQEBOXFOSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-14-10-18(30)17-11-19(16-8-6-15(7-9-16)13-29(2)3)34-26(17)27(14)25(31)22-20(32-4)12-21(33-5)23(28)24(22)35-27/h6-9,12,14,19H,10-11,13H2,1-5H3/t14-,19?,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.98 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73331207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).