(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione

C24H21ClO6 — CID 118254103

IUPAC(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)OC[C@@H]3c1ccccc1)C2=O
InChIInChI=1S/C24H21ClO6/c1-12-9-16-18(14(11-30-16)13-7-5-4-6-8-13)22(26)24(12)23(27)19-15(28-2)10-17(29-3)20(25)21(19)31-24/h4-8,10,12,14H,9,11H2,1-3H3/t12-,14-,24+/m1/s1
InChIKeyAZQIJNBWYDEOCT-XYWAVCLCSA-N
MW440.88 g/mol
LogP4.35
Rot. Bonds3

About (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione

(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione (PubChem CID 118254103) has the molecular formula C24H21ClO6 and a molecular weight of 440.88 g/mol. Its IUPAC name is (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione.

Molecular Properties

Compound Name(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione
PubChem CID118254103
Molecular FormulaC24H21ClO6
Molecular Weight440.88 g/mol
Exact Mass440.10
IUPAC Name(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)OC[C@@H]3c1ccccc1)C2=O
InChIInChI=1S/C24H21ClO6/c1-12-9-16-18(14(11-30-16)13-7-5-4-6-8-13)22(26)24(12)23(27)19-15(28-2)10-17(29-3)20(25)21(19)31-24/h4-8,10,12,14H,9,11H2,1-3H3/t12-,14-,24+/m1/s1
InChIKeyAZQIJNBWYDEOCT-XYWAVCLCSA-N
XLogP4.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6S,7S)-7'-chloro-2-(hydroxymethyl)-4',6'-dimethoxy-7-methyl-4-phenylspiro[1,2,3,4,7,8-hexahydroquinoline-6,2'-1-benzofuran]-3',5-dione
CID 73330767
7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline]-2',3,4',6'-tetrone
CID 163053781
7-chloro-4'-(4-hydroxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163086170
7-chloro-4'-(3,4-dimethoxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163053814
(2S,4'R,7'R)-7-chloro-4'-(3,4-dimethoxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428063
7-chloro-4,6-dimethoxy-4'-(4-methoxynaphthalen-1-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163092637
(2S,8'R)-2'-amino-7-chloro-4,6-dimethoxy-8'-methyl-5'-phenylspiro[1-benzofuran-2,7'-5,8,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline]-3,4',6'-trione
CID 135640805
(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,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125427870
(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428128
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-phenylmethoxyspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 56950846
(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 (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione?
The IUPAC name of (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione (CID 118254103) is (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione.
What is the SMILES notation for (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione?
The canonical SMILES for (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)OC[C@@H]3c1ccccc1)C2=O.
What is the InChIKey of (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione?
The InChIKey is AZQIJNBWYDEOCT-XYWAVCLCSA-N. The full InChI is InChI=1S/C24H21ClO6/c1-12-9-16-18(14(11-30-16)13-7-5-4-6-8-13)22(26)24(12)23(27)19-15(28-2)10-17(29-3)20(25)21(19)31-24/h4-8,10,12,14H,9,11H2,1-3H3/t12-,14-,24+/m1/s1.
What are the key properties of (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione?
(2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione has a molecular weight of 440.88 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'R,6'R)-7-chloro-4,6-dimethoxy-6'-methyl-3'-phenylspiro[1-benzofuran-2,5'-2,3,6,7-tetrahydro-1-benzofuran]-3,4'-dione is sourced from PubChem (CID 118254103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).