(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

C26H25ClO7 — CID 118254227

IUPAC(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(C[C@](CCO)(c3ccccc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C26H25ClO7/c1-14-11-17(29)16-13-25(9-10-28,15-7-5-4-6-8-15)34-24(16)26(14)23(30)20-18(31-2)12-19(32-3)21(27)22(20)33-26/h4-8,12,14,28H,9-11,13H2,1-3H3/t14-,25-,26-/m1/s1
InChIKeyNWIRMVAINQIMGM-GIALVMGZSA-N
MW484.93 g/mol
LogP4.23
Rot. Bonds5

About (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

(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 (PubChem CID 118254227) has the molecular formula C26H25ClO7 and a molecular weight of 484.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118254227
Molecular FormulaC26H25ClO7
Molecular Weight484.93 g/mol
Exact Mass484.13
IUPAC Name(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
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(C[C@](CCO)(c3ccccc3)O2)C(=O)C[C@H]1C
InChIInChI=1S/C26H25ClO7/c1-14-11-17(29)16-13-25(9-10-28,15-7-5-4-6-8-15)34-24(16)26(14)23(30)20-18(31-2)12-19(32-3)21(27)22(20)33-26/h4-8,12,14,28H,9-11,13H2,1-3H3/t14-,25-,26-/m1/s1
InChIKeyNWIRMVAINQIMGM-GIALVMGZSA-N
XLogP4.23
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.93
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C2=C(C[C@](CCO)(c3ccccc3)O2)C(=O)C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is NWIRMVAINQIMGM-GIALVMGZSA-N. The full InChI is InChI=1S/C26H25ClO7/c1-14-11-17(29)16-13-25(9-10-28,15-7-5-4-6-8-15)34-24(16)26(14)23(30)20-18(31-2)12-19(32-3)21(27)22(20)33-26/h4-8,12,14,28H,9-11,13H2,1-3H3/t14-,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.93 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118254227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).