(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol

C26H31ClO6S2 — CID 139551442

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 139551442) has the molecular formula C26H31ClO6S2 and a molecular weight of 539.12 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
• PubChem CID: 139551442
• Molecular Formula: C26H31ClO6S2
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.13
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
• SMILES: CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C45CCC6(OCCO6)C(C4)C5)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H31ClO6S2/c1-34-24-22(30)20(28)21(29)23(33-24)14-2-4-18(27)15(10-14)11-17-3-5-19(35-17)25-6-7-26(16(12-25)13-25)31-8-9-32-26/h2-5,10,16,20-24,28-30H,6-9,11-13H2,1H3/t16?,20-,21-,22+,23+,24-,25?/m1/s1
• InChIKey: JRUBTDKFLIFNSU-ZXMHWUPLSA-N
• XLogP: 4.02
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 139551442) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C45CCC6(OCCO6)C(C4)C5)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?

The InChIKey is JRUBTDKFLIFNSU-ZXMHWUPLSA-N. The full InChI is InChI=1S/C26H31ClO6S2/c1-34-24-22(30)20(28)21(29)23(33-24)14-2-4-18(27)15(10-14)11-17-3-5-19(35-17)25-6-7-26(16(12-25)13-25)31-8-9-32-26/h2-5,10,16,20-24,28-30H,6-9,11-13H2,1H3/t16?,20-,21-,22+,23+,24-,25?/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 539.12 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-spiro[1,3-dioxolane-2,4'-bicyclo[3.1.1]heptane]-1'-ylthiophen-2-yl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 139551442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).