ethyl 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

C21H23ClO7S — CID 134469504

IUPACethyl 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
SMILESCCOC(=O)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C21H23ClO7S/c1-3-27-20(26)16-5-4-13(30-16)6-11-7-14-12(8-15(11)22)9-28-21(14)19(25)18(24)17(23)10(2)29-21/h4-5,7-8,10,17-19,23-25H,3,6,9H2,1-2H3/t10-,17-,18+,19-,21+/m1/s1
InChIKeyQXGQJCHMPCTYCX-XVWUQHIZSA-N
MW454.93 g/mol
LogP2.35
Rot. Bonds4

About ethyl 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

ethyl 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 134469504) has the molecular formula C21H23ClO7S and a molecular weight of 454.93 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID134469504
Molecular FormulaC21H23ClO7S
Molecular Weight454.93 g/mol
Exact Mass454.09
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C21H23ClO7S/c1-3-27-20(26)16-5-4-13(30-16)6-11-7-14-12(8-15(11)22)9-28-21(14)19(25)18(24)17(23)10(2)29-21/h4-5,7-8,10,17-19,23-25H,3,6,9H2,1-2H3/t10-,17-,18+,19-,21+/m1/s1
InChIKeyQXGQJCHMPCTYCX-XVWUQHIZSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 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 ethyl 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 ethyl 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 134469504) is ethyl 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 ethyl 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 ethyl 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 CCOC(=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 ethyl 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 QXGQJCHMPCTYCX-XVWUQHIZSA-N. The full InChI is InChI=1S/C21H23ClO7S/c1-3-27-20(26)16-5-4-13(30-16)6-11-7-14-12(8-15(11)22)9-28-21(14)19(25)18(24)17(23)10(2)29-21/h4-5,7-8,10,17-19,23-25H,3,6,9H2,1-2H3/t10-,17-,18+,19-,21+/m1/s1.
What are the key properties of ethyl 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?
ethyl 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 454.93 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 134469504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).