(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

C24H22ClFO5S — CID 135360408

IUPAC(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
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(-c5ccc(F)cc5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H22ClFO5S/c1-12-21(27)22(28)23(29)24(31-12)18-9-14(19(25)10-15(18)11-30-24)8-17-6-7-20(32-17)13-2-4-16(26)5-3-13/h2-7,9-10,12,21-23,27-29H,8,11H2,1H3/t12-,21-,22+,23-,24+/m1/s1
InChIKeyQQOVMYTZLNETAE-SQDBCEEMSA-N
MW476.95 g/mol
LogP3.98
Rot. Bonds3

About (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

(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 (PubChem CID 135360408) has the molecular formula C24H22ClFO5S and a molecular weight of 476.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135360408
Molecular FormulaC24H22ClFO5S
Molecular Weight476.95 g/mol
Exact Mass476.09
IUPAC Name(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
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(-c5ccc(F)cc5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H22ClFO5S/c1-12-21(27)22(28)23(29)24(31-12)18-9-14(19(25)10-15(18)11-30-24)8-17-6-7-20(32-17)13-2-4-16(26)5-3-13/h2-7,9-10,12,21-23,27-29H,8,11H2,1H3/t12-,21-,22+,23-,24+/m1/s1
InChIKeyQQOVMYTZLNETAE-SQDBCEEMSA-N
XLogP3.98
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(-c5ccc(F)cc5)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)-6-chloro-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is QQOVMYTZLNETAE-SQDBCEEMSA-N. The full InChI is InChI=1S/C24H22ClFO5S/c1-12-21(27)22(28)23(29)24(31-12)18-9-14(19(25)10-15(18)11-30-24)8-17-6-7-20(32-17)13-2-4-16(26)5-3-13/h2-7,9-10,12,21-23,27-29H,8,11H2,1H3/t12-,21-,22+,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.95 g/mol, XLogP of 3.98, 3 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)-6-chloro-5-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).