(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C18H18Cl2O5S — CID 135360478

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(Cl)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H18Cl2O5S/c1-8-15(21)16(22)17(23)18(25-8)12-5-9(4-11-2-3-14(20)26-11)13(19)6-10(12)7-24-18/h2-3,5-6,8,15-17,21-23H,4,7H2,1H3/t8-,15-,16+,17-,18+/m1/s1
InChIKeyOANFNBCSQAJHPK-RZSKSGGJSA-N
MW417.31 g/mol
LogP2.83
Rot. Bonds2

About (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360478) has the molecular formula C18H18Cl2O5S and a molecular weight of 417.31 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360478
Molecular FormulaC18H18Cl2O5S
Molecular Weight417.31 g/mol
Exact Mass416.03
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(Cl)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H18Cl2O5S/c1-8-15(21)16(22)17(23)18(25-8)12-5-9(4-11-2-3-14(20)26-11)13(19)6-10(12)7-24-18/h2-3,5-6,8,15-17,21-23H,4,7H2,1H3/t8-,15-,16+,17-,18+/m1/s1
InChIKeyOANFNBCSQAJHPK-RZSKSGGJSA-N
XLogP2.83
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360478) is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(Cl)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is OANFNBCSQAJHPK-RZSKSGGJSA-N. The full InChI is InChI=1S/C18H18Cl2O5S/c1-8-15(21)16(22)17(23)18(25-8)12-5-9(4-11-2-3-14(20)26-11)13(19)6-10(12)7-24-18/h2-3,5-6,8,15-17,21-23H,4,7H2,1H3/t8-,15-,16+,17-,18+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 417.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).