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

C22H27ClO6S — CID 134469574

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-ethoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C22H27ClO6S/c1-3-27-7-6-15-4-5-16(30-15)8-13-9-17-14(10-18(13)23)11-28-22(17)21(26)20(25)19(24)12(2)29-22/h4-5,9-10,12,19-21,24-26H,3,6-8,11H2,1-2H3/t12-,19-,20+,21-,22+/m1/s1
InChIKeyDYXHYWYXEQJGCJ-IGLWBYBESA-N
MW454.97 g/mol
LogP2.76
Rot. Bonds6

About (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-ethoxyethyl)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-(2-ethoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 134469574) has the molecular formula C22H27ClO6S and a molecular weight of 454.97 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-ethoxyethyl)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-(2-ethoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID134469574
Molecular FormulaC22H27ClO6S
Molecular Weight454.97 g/mol
Exact Mass454.12
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-ethoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C22H27ClO6S/c1-3-27-7-6-15-4-5-16(30-15)8-13-9-17-14(10-18(13)23)11-28-22(17)21(26)20(25)19(24)12(2)29-22/h4-5,9-10,12,19-21,24-26H,3,6-8,11H2,1-2H3/t12-,19-,20+,21-,22+/m1/s1
InChIKeyDYXHYWYXEQJGCJ-IGLWBYBESA-N
XLogP2.76
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-ethoxyethyl)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-(2-ethoxyethyl)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-(2-ethoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 134469574) is (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-ethoxyethyl)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-(2-ethoxyethyl)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-(2-ethoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-ethoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is DYXHYWYXEQJGCJ-IGLWBYBESA-N. The full InChI is InChI=1S/C22H27ClO6S/c1-3-27-7-6-15-4-5-16(30-15)8-13-9-17-14(10-18(13)23)11-28-22(17)21(26)20(25)19(24)12(2)29-22/h4-5,9-10,12,19-21,24-26H,3,6-8,11H2,1-2H3/t12-,19-,20+,21-,22+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-5-[[5-(2-ethoxyethyl)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-(2-ethoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 454.97 g/mol, XLogP of 2.76, 6 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)-6-chloro-5-[[5-(2-ethoxyethyl)thiophen-2-yl]methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 134469574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).