(1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol

C25H29NO5S — CID 59278903

IUPAC(1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cccc3c4c([nH]c23)[C@]2(OCC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H29NO5S/c1-2-14-6-8-15(9-7-14)12-16-4-3-5-17-18-10-11-31-25(23(18)26-20(16)17)24(30)22(29)21(28)19(13-27)32-25/h3-9,19,21-22,24,26-30H,2,10-13H2,1H3/t19-,21-,22+,24-,25+/m1/s1
InChIKeyMAZAKGKUCZPXHW-XXRARGTQSA-N
MW455.58 g/mol
LogP2.24
Rot. Bonds4

About (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol

(1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol (PubChem CID 59278903) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol.

Molecular Properties

Compound Name(1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol
PubChem CID59278903
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name(1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cc2cccc3c4c([nH]c23)[C@]2(OCC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C25H29NO5S/c1-2-14-6-8-15(9-7-14)12-16-4-3-5-17-18-10-11-31-25(23(18)26-20(16)17)24(30)22(29)21(28)19(13-27)32-25/h3-9,19,21-22,24,26-30H,2,10-13H2,1H3/t19-,21-,22+,24-,25+/m1/s1
InChIKeyMAZAKGKUCZPXHW-XXRARGTQSA-N
XLogP2.24
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol?
The IUPAC name of (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol (CID 59278903) is (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol.
What is the SMILES notation for (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol?
The canonical SMILES for (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol is CCc1ccc(Cc2cccc3c4c([nH]c23)[C@]2(OCC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol?
The InChIKey is MAZAKGKUCZPXHW-XXRARGTQSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-2-14-6-8-15(9-7-14)12-16-4-3-5-17-18-10-11-31-25(23(18)26-20(16)17)24(30)22(29)21(28)19(13-27)32-25/h3-9,19,21-22,24,26-30H,2,10-13H2,1H3/t19-,21-,22+,24-,25+/m1/s1.
What are the key properties of (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol?
(1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol has a molecular weight of 455.58 g/mol, XLogP of 2.24, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'R,4'S,5'S,6'R)-8-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59278903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).