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

C26H28O6S — CID 140930606

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCOc1ccc(-c2ccc(Cc3cc4c(cc3C)CO[C@]43O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)s2)cc1
InChIInChI=1S/C26H28O6S/c1-14-10-18-13-31-26(25(29)24(28)23(27)15(2)32-26)21(18)12-17(14)11-20-8-9-22(33-20)16-4-6-19(30-3)7-5-16/h4-10,12,15,23-25,27-29H,11,13H2,1-3H3/t15-,23-,24+,25-,26+/m1/s1
InChIKeyGXZIGANIVAVCPP-YWIOKXSRSA-N
MW468.57 g/mol
LogP3.51
Rot. Bonds4

About (3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 140930606) has the molecular formula C26H28O6S and a molecular weight of 468.57 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[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-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID140930606
Molecular FormulaC26H28O6S
Molecular Weight468.57 g/mol
Exact Mass468.16
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCOc1ccc(-c2ccc(Cc3cc4c(cc3C)CO[C@]43O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)s2)cc1
InChIInChI=1S/C26H28O6S/c1-14-10-18-13-31-26(25(29)24(28)23(27)15(2)32-26)21(18)12-17(14)11-20-8-9-22(33-20)16-4-6-19(30-3)7-5-16/h4-10,12,15,23-25,27-29H,11,13H2,1-3H3/t15-,23-,24+,25-,26+/m1/s1
InChIKeyGXZIGANIVAVCPP-YWIOKXSRSA-N
XLogP3.51
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360408
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930614
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360410
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469537
(3S,3'R,4'S,5'S,6'R)-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360468
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360472
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469353
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-methoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469622
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[(5-propylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360481
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
3-[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]propanoic acid
CID 146310974
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469501

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[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-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 140930606) is (3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[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-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[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-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is COc1ccc(-c2ccc(Cc3cc4c(cc3C)CO[C@]43O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)s2)cc1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is GXZIGANIVAVCPP-YWIOKXSRSA-N. The full InChI is InChI=1S/C26H28O6S/c1-14-10-18-13-31-26(25(29)24(28)23(27)15(2)32-26)21(18)12-17(14)11-20-8-9-22(33-20)16-4-6-19(30-3)7-5-16/h4-10,12,15,23-25,27-29H,11,13H2,1-3H3/t15-,23-,24+,25-,26+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 468.57 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 140930606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).