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

C24H27NO5S — CID 59278968

IUPAC(3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cc2c[nH]c3cc4c(cc23)[C@]2(OC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H27NO5S/c1-2-13-3-5-14(6-4-13)7-15-10-25-19-8-16-12-30-24(18(16)9-17(15)19)23(29)22(28)21(27)20(11-26)31-24/h3-6,8-10,20-23,25-29H,2,7,11-12H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyPORWQRXSCGNBJB-SJSRKZJXSA-N
MW441.55 g/mol
LogP2.19
Rot. Bonds4

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

(3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol (PubChem CID 59278968) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is (3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol
PubChem CID59278968
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name(3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol
SMILESCCc1ccc(Cc2c[nH]c3cc4c(cc23)[C@]2(OC4)S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H27NO5S/c1-2-13-3-5-14(6-4-13)7-15-10-25-19-8-16-12-30-24(18(16)9-17(15)19)23(29)22(28)21(27)20(11-26)31-24/h3-6,8-10,20-23,25-29H,2,7,11-12H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyPORWQRXSCGNBJB-SJSRKZJXSA-N
XLogP2.19
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol?
The IUPAC name of (3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol (CID 59278968) is (3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol.
What is the SMILES notation for (3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol?
The canonical SMILES for (3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol is CCc1ccc(Cc2c[nH]c3cc4c(cc23)[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,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol?
The InChIKey is PORWQRXSCGNBJB-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-2-13-3-5-14(6-4-13)7-15-10-25-19-8-16-12-30-24(18(16)9-17(15)19)23(29)22(28)21(27)20(11-26)31-24/h3-6,8-10,20-23,25-29H,2,7,11-12H2,1H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol?
(3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol has a molecular weight of 441.55 g/mol, XLogP of 2.19, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,7-dihydrofuro[3,4-f]indole-5,2'-thiane]-3',4',5'-triol is sourced from PubChem (CID 59278968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).