(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

C26H26ClNO6 — CID 73330767

IUPAC(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@@H]1C)NC(CO)CC3c1ccccc1)C2=O
InChIInChI=1S/C26H26ClNO6/c1-13-9-17-20(16(10-15(12-29)28-17)14-7-5-4-6-8-14)24(30)26(13)25(31)21-18(32-2)11-19(33-3)22(27)23(21)34-26/h4-8,11,13,15-16,28-29H,9-10,12H2,1-3H3/t13-,15?,16?,26-/m0/s1
InChIKeyLLQGWRSXWCEDQT-AKLOFOOHSA-N
MW483.95 g/mol
LogP3.67
Rot. Bonds4

About (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

(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 (PubChem CID 73330767) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73330767
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Name(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@@H]1C)NC(CO)CC3c1ccccc1)C2=O
InChIInChI=1S/C26H26ClNO6/c1-13-9-17-20(16(10-15(12-29)28-17)14-7-5-4-6-8-14)24(30)26(13)25(31)21-18(32-2)11-19(33-3)22(27)23(21)34-26/h4-8,11,13,15-16,28-29H,9-10,12H2,1-3H3/t13-,15?,16?,26-/m0/s1
InChIKeyLLQGWRSXWCEDQT-AKLOFOOHSA-N
XLogP3.67
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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-4,6-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-4,6-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
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
(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,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428820
(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
methyl (4R,6S,7R)-7'-chloro-4',6'-dimethoxy-7-methyl-4-naphthalen-2-yl-3',5-dioxospiro[1,4,7,8-tetrahydroquinoline-6,2'-1-benzofuran]-2-carboxylate
CID 118254160
(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-[3-(pyridin-3-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428035

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@@H]1C)NC(CO)CC3c1ccccc1)C2=O.
What is the InChIKey of (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?
The InChIKey is LLQGWRSXWCEDQT-AKLOFOOHSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-13-9-17-20(16(10-15(12-29)28-17)14-7-5-4-6-8-14)24(30)26(13)25(31)21-18(32-2)11-19(33-3)22(27)23(21)34-26/h4-8,11,13,15-16,28-29H,9-10,12H2,1-3H3/t13-,15?,16?,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.95 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73330767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).