(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

C16H16O6S — CID 44627424

IUPAC(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/t11-,14+,16-/m1/s1
InChIKeyYCLJFMJKTPJICS-DIOULYMOSA-N
MW336.37 g/mol
LogP1.24
Rot. Bonds4

About (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 44627424) has the molecular formula C16H16O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID44627424
Molecular FormulaC16H16O6S
Molecular Weight336.37 g/mol
Exact Mass336.07
IUPAC Name(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/t11-,14+,16-/m1/s1
InChIKeyYCLJFMJKTPJICS-DIOULYMOSA-N
XLogP1.24
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (CID 44627424) is (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(OCc2ccc3sccc3c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is YCLJFMJKTPJICS-DIOULYMOSA-N. The full InChI is InChI=1S/C16H16O6S/c17-11-6-16(21,15(19)20)7-12(14(11)18)22-8-9-1-2-13-10(5-9)3-4-23-13/h1-5,7,11,14,17-18,21H,6,8H2,(H,19,20)/t11-,14+,16-/m1/s1.
What are the key properties of (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 44627424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).