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

C18H19ClO5S — CID 135360416

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(Cl)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19ClO5S/c1-9-15(20)16(21)17(22)18(24-9)13-7-10(2-3-11(13)8-23-18)6-12-4-5-14(19)25-12/h2-5,7,9,15-17,20-22H,6,8H2,1H3/t9-,15-,16+,17-,18+/m1/s1
InChIKeyHZMKJODCNVFJEY-PXQMDTLBSA-N
MW382.87 g/mol
LogP2.18
Rot. Bonds2

About (3S,3'R,4'S,5'S,6'R)-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)-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360416) has the molecular formula C18H19ClO5S and a molecular weight of 382.87 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-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)-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360416
Molecular FormulaC18H19ClO5S
Molecular Weight382.87 g/mol
Exact Mass382.06
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(Cl)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19ClO5S/c1-9-15(20)16(21)17(22)18(24-9)13-7-10(2-3-11(13)8-23-18)6-12-4-5-14(19)25-12/h2-5,7,9,15-17,20-22H,6,8H2,1H3/t9-,15-,16+,17-,18+/m1/s1
InChIKeyHZMKJODCNVFJEY-PXQMDTLBSA-N
XLogP2.18
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-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)-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)-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360416) is (3S,3'R,4'S,5'S,6'R)-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)-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)-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(OCc3ccc(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)-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is HZMKJODCNVFJEY-PXQMDTLBSA-N. The full InChI is InChI=1S/C18H19ClO5S/c1-9-15(20)16(21)17(22)18(24-9)13-7-10(2-3-11(13)8-23-18)6-12-4-5-14(19)25-12/h2-5,7,9,15-17,20-22H,6,8H2,1H3/t9-,15-,16+,17-,18+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-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)-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 382.87 g/mol, XLogP of 2.18, 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)-5-[(5-chlorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).