(1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate

C25H19Cl2O6S2- — CID 91930798

IUPAC(1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
SMILESO=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccc(Cl)cc3s2)=C1Cc1cc2ccc(Cl)cc2s1
InChIInChI=1S/C25H20Cl2O6S2/c26-14-3-1-12-5-16(34-20(12)7-14)9-18-23(22(29)19(28)10-25(18,32)24(30)31)33-11-17-6-13-2-4-15(27)8-21(13)35-17/h1-8,19,22,28-29,32H,9-11H2,(H,30,31)/p-1/t19-,22+,25-/m1/s1
InChIKeyMVWASEJFKBUTLD-RZTXVSJASA-M
MW550.46 g/mol
LogP4.04
Rot. Bonds6

About (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate

(1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate (PubChem CID 91930798) has the molecular formula C25H19Cl2O6S2- and a molecular weight of 550.46 g/mol. Its IUPAC name is (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
PubChem CID91930798
Molecular FormulaC25H19Cl2O6S2-
Molecular Weight550.46 g/mol
Exact Mass549.00
IUPAC Name(1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
SMILESO=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccc(Cl)cc3s2)=C1Cc1cc2ccc(Cl)cc2s1
InChIInChI=1S/C25H20Cl2O6S2/c26-14-3-1-12-5-16(34-20(12)7-14)9-18-23(22(29)19(28)10-25(18,32)24(30)31)33-11-17-6-13-2-4-15(27)8-21(13)35-17/h1-8,19,22,28-29,32H,9-11H2,(H,30,31)/p-1/t19-,22+,25-/m1/s1
InChIKeyMVWASEJFKBUTLD-RZTXVSJASA-M
XLogP4.04
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate (CID 91930798) is (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate is O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccc(Cl)cc3s2)=C1Cc1cc2ccc(Cl)cc2s1.
What is the InChIKey of (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is MVWASEJFKBUTLD-RZTXVSJASA-M. The full InChI is InChI=1S/C25H20Cl2O6S2/c26-14-3-1-12-5-16(34-20(12)7-14)9-18-23(22(29)19(28)10-25(18,32)24(30)31)33-11-17-6-13-2-4-15(27)8-21(13)35-17/h1-8,19,22,28-29,32H,9-11H2,(H,30,31)/p-1/t19-,22+,25-/m1/s1.
What are the key properties of (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
(1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 550.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-3-[(6-chloro-1-benzothiophen-2-yl)methoxy]-2-[(6-chloro-1-benzothiophen-2-yl)methyl]-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 91930798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).