(3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol

C25H27NO5S — CID 143656056

IUPAC(3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cc2ccnc3cc4c(cc23)[C@]2(OC4)S[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1
InChIInChI=1S/C25H27NO5S/c1-2-14-3-5-15(6-4-14)9-16-7-8-26-20-10-17-13-31-25(19(17)11-18(16)20)24(30)23(29)22(28)21(12-27)32-25/h3-8,10-11,21-24,27-30H,2,9,12-13H2,1H3/t21-,22-,23?,24-,25+/m1/s1
InChIKeyWFEUFCRSEJWBJK-ZJNKMKHDSA-N
MW453.56 g/mol
LogP2.26
Rot. Bonds4

About (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol

(3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol (PubChem CID 143656056) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol
PubChem CID143656056
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name(3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cc2ccnc3cc4c(cc23)[C@]2(OC4)S[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1
InChIInChI=1S/C25H27NO5S/c1-2-14-3-5-15(6-4-14)9-16-7-8-26-20-10-17-13-31-25(19(17)11-18(16)20)24(30)23(29)22(28)21(12-27)32-25/h3-8,10-11,21-24,27-30H,2,9,12-13H2,1H3/t21-,22-,23?,24-,25+/m1/s1
InChIKeyWFEUFCRSEJWBJK-ZJNKMKHDSA-N
XLogP2.26
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol?
The IUPAC name of (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol (CID 143656056) is (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol.
What is the SMILES notation for (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol?
The canonical SMILES for (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol is CCc1ccc(Cc2ccnc3cc4c(cc23)[C@]2(OC4)S[C@H](CO)[C@@H](O)C(O)[C@H]2O)cc1.
What is the InChIKey of (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol?
The InChIKey is WFEUFCRSEJWBJK-ZJNKMKHDSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-2-14-3-5-15(6-4-14)9-16-7-8-26-20-10-17-13-31-25(19(17)11-18(16)20)24(30)23(29)22(28)21(12-27)32-25/h3-8,10-11,21-24,27-30H,2,9,12-13H2,1H3/t21-,22-,23?,24-,25+/m1/s1.
What are the key properties of (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol?
(3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol has a molecular weight of 453.56 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,5'S,6S,6'R)-4-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[8H-furo[3,4-g]quinoline-6,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 143656056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).