methyl 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]thiophene-2-carboxylate

C20H21ClO7S — CID 134469373

IUPACmethyl 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]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C20H21ClO7S/c1-9-16(22)17(23)18(24)20(28-9)13-6-10(14(21)7-11(13)8-27-20)5-12-3-4-15(29-12)19(25)26-2/h3-4,6-7,9,16-18,22-24H,5,8H2,1-2H3/t9-,16-,17+,18-,20+/m1/s1
InChIKeyBDVURBMTGGKNAL-NEPQHZLESA-N
MW440.90 g/mol
LogP1.96
Rot. Bonds3

About methyl 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]thiophene-2-carboxylate

methyl 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]thiophene-2-carboxylate (PubChem CID 134469373) has the molecular formula C20H21ClO7S and a molecular weight of 440.90 g/mol. Its IUPAC name is methyl 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]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 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]thiophene-2-carboxylate
PubChem CID134469373
Molecular FormulaC20H21ClO7S
Molecular Weight440.90 g/mol
Exact Mass440.07
IUPAC Namemethyl 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]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C20H21ClO7S/c1-9-16(22)17(23)18(24)20(28-9)13-6-10(14(21)7-11(13)8-27-20)5-12-3-4-15(29-12)19(25)26-2/h3-4,6-7,9,16-18,22-24H,5,8H2,1-2H3/t9-,16-,17+,18-,20+/m1/s1
InChIKeyBDVURBMTGGKNAL-NEPQHZLESA-N
XLogP1.96
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 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]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]thiophene-2-carboxylate?
The IUPAC name of methyl 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]thiophene-2-carboxylate (CID 134469373) is methyl 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]thiophene-2-carboxylate.
What is the SMILES notation for methyl 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]thiophene-2-carboxylate?
The canonical SMILES for methyl 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]thiophene-2-carboxylate is COC(=O)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1.
What is the InChIKey of methyl 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]thiophene-2-carboxylate?
The InChIKey is BDVURBMTGGKNAL-NEPQHZLESA-N. The full InChI is InChI=1S/C20H21ClO7S/c1-9-16(22)17(23)18(24)20(28-9)13-6-10(14(21)7-11(13)8-27-20)5-12-3-4-15(29-12)19(25)26-2/h3-4,6-7,9,16-18,22-24H,5,8H2,1-2H3/t9-,16-,17+,18-,20+/m1/s1.
What are the key properties of methyl 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]thiophene-2-carboxylate?
methyl 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]thiophene-2-carboxylate has a molecular weight of 440.90 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]thiophene-2-carboxylate is sourced from PubChem (CID 134469373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).