methyl 2-[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]acetate

C21H23ClO7S — CID 134469475

IUPACmethyl 2-[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]acetate
SMILESCOC(=O)Cc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C21H23ClO7S/c1-10-18(24)19(25)20(26)21(29-10)15-6-11(16(22)7-12(15)9-28-21)5-13-3-4-14(30-13)8-17(23)27-2/h3-4,6-7,10,18-20,24-26H,5,8-9H2,1-2H3/t10-,18-,19+,20-,21+/m1/s1
InChIKeyWPODWEIKVASINF-QZDAVUPASA-N
MW454.93 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-[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]acetate

methyl 2-[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]acetate (PubChem CID 134469475) has the molecular formula C21H23ClO7S and a molecular weight of 454.93 g/mol. Its IUPAC name is methyl 2-[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]acetate.

Molecular Properties

Compound Namemethyl 2-[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]acetate
PubChem CID134469475
Molecular FormulaC21H23ClO7S
Molecular Weight454.93 g/mol
Exact Mass454.09
IUPAC Namemethyl 2-[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]acetate
SMILESCOC(=O)Cc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C21H23ClO7S/c1-10-18(24)19(25)20(26)21(29-10)15-6-11(16(22)7-12(15)9-28-21)5-13-3-4-14(30-13)8-17(23)27-2/h3-4,6-7,10,18-20,24-26H,5,8-9H2,1-2H3/t10-,18-,19+,20-,21+/m1/s1
InChIKeyWPODWEIKVASINF-QZDAVUPASA-N
XLogP1.89
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[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]acetate?
The IUPAC name of methyl 2-[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]acetate (CID 134469475) is methyl 2-[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]acetate.
What is the SMILES notation for methyl 2-[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]acetate?
The canonical SMILES for methyl 2-[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]acetate is COC(=O)Cc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1.
What is the InChIKey of methyl 2-[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]acetate?
The InChIKey is WPODWEIKVASINF-QZDAVUPASA-N. The full InChI is InChI=1S/C21H23ClO7S/c1-10-18(24)19(25)20(26)21(29-10)15-6-11(16(22)7-12(15)9-28-21)5-13-3-4-14(30-13)8-17(23)27-2/h3-4,6-7,10,18-20,24-26H,5,8-9H2,1-2H3/t10-,18-,19+,20-,21+/m1/s1.
What are the key properties of methyl 2-[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]acetate?
methyl 2-[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]acetate has a molecular weight of 454.93 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[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]acetate is sourced from PubChem (CID 134469475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).