3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid

C21H23ClO7S — CID 146310974

About 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid

3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid (PubChem CID 146310974) has the molecular formula C21H23ClO7S and a molecular weight of 454.93 g/mol. Its IUPAC name is 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid
• PubChem CID: 146310974
• Molecular Formula: C21H23ClO7S
• Molecular Weight: 454.93 g/mol
• Exact Mass: 454.09
• IUPAC Name: 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid
• SMILES: C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(CCC(=O)O)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H23ClO7S/c1-10-18(25)19(26)20(27)21(29-10)15-7-11(16(22)8-12(15)9-28-21)6-14-3-2-13(30-14)4-5-17(23)24/h2-3,7-8,10,18-20,25-27H,4-6,9H2,1H3,(H,23,24)/t10-,18-,19+,20-,21+/m1/s1
• InChIKey: DAQZWROLEWBOIG-QZDAVUPASA-N
• XLogP: 2.19
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.93
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid?

The IUPAC name of 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid (CID 146310974) is 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid?

The canonical SMILES for 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid is C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(CCC(=O)O)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid?

The InChIKey is DAQZWROLEWBOIG-QZDAVUPASA-N. The full InChI is InChI=1S/C21H23ClO7S/c1-10-18(25)19(26)20(27)21(29-10)15-7-11(16(22)8-12(15)9-28-21)6-14-3-2-13(30-14)4-5-17(23)24/h2-3,7-8,10,18-20,25-27H,4-6,9H2,1H3,(H,23,24)/t10-,18-,19+,20-,21+/m1/s1.

What are the key properties of 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid?

3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid has a molecular weight of 454.93 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 146310974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).