(3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol

C24H27NO5S — CID 59279098

IUPAC(3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cn2ccc3cc4c(cc32)[C@]2(OC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H27NO5S/c1-2-14-3-5-15(6-4-14)11-25-8-7-16-9-17-13-30-24(18(17)10-19(16)25)23(29)22(28)21(27)20(12-26)31-24/h3-10,20-23,26-29H,2,11-13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyDJJGICZAEZMSQE-SJSRKZJXSA-N
MW441.55 g/mol
LogP2.13
Rot. Bonds4

About (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol

(3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol (PubChem CID 59279098) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol
PubChem CID59279098
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name(3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cn2ccc3cc4c(cc32)[C@]2(OC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H27NO5S/c1-2-14-3-5-15(6-4-14)11-25-8-7-16-9-17-13-30-24(18(17)10-19(16)25)23(29)22(28)21(27)20(12-26)31-24/h3-10,20-23,26-29H,2,11-13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyDJJGICZAEZMSQE-SJSRKZJXSA-N
XLogP2.13
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol?
The IUPAC name of (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol (CID 59279098) is (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol.
What is the SMILES notation for (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol?
The canonical SMILES for (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol is CCc1ccc(Cn2ccc3cc4c(cc32)[C@]2(OC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol?
The InChIKey is DJJGICZAEZMSQE-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-2-14-3-5-15(6-4-14)11-25-8-7-16-9-17-13-30-24(18(17)10-19(16)25)23(29)22(28)21(27)20(12-26)31-24/h3-10,20-23,26-29H,2,11-13H2,1H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol?
(3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol has a molecular weight of 441.55 g/mol, XLogP of 2.13, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'S,5'S,6'R,7S)-1-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[5H-furo[3,4-f]indole-7,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59279098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).