(1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol

C25H31ClO6S — CID 56658255

IUPAC(1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol
SMILESCSc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H31ClO6S/c1-33-17-7-5-15(6-8-17)11-16-12-18-20(13-19(16)26)31-10-4-2-3-9-30-14-21-22(27)23(28)24(29)25(18)32-21/h5-8,12-13,21-25,27-29H,2-4,9-11,14H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyJLLGTIOLQFBCGJ-RXFVIIJJSA-N
MW495.04 g/mol
LogP3.75
Rot. Bonds3

About (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol

(1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol (PubChem CID 56658255) has the molecular formula C25H31ClO6S and a molecular weight of 495.04 g/mol. Its IUPAC name is (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol.

Molecular Properties

Compound Name(1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol
PubChem CID56658255
Molecular FormulaC25H31ClO6S
Molecular Weight495.04 g/mol
Exact Mass494.15
IUPAC Name(1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol
SMILESCSc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H31ClO6S/c1-33-17-7-5-15(6-8-17)11-16-12-18-20(13-19(16)26)31-10-4-2-3-9-30-14-21-22(27)23(28)24(29)25(18)32-21/h5-8,12-13,21-25,27-29H,2-4,9-11,14H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyJLLGTIOLQFBCGJ-RXFVIIJJSA-N
XLogP3.75
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol?
The IUPAC name of (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol (CID 56658255) is (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol.
What is the SMILES notation for (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol?
The canonical SMILES for (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol is CSc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol?
The InChIKey is JLLGTIOLQFBCGJ-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H31ClO6S/c1-33-17-7-5-15(6-8-17)11-16-12-18-20(13-19(16)26)31-10-4-2-3-9-30-14-21-22(27)23(28)24(29)25(18)32-21/h5-8,12-13,21-25,27-29H,2-4,9-11,14H2,1H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol?
(1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol has a molecular weight of 495.04 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R,17S,18R,19R)-5-chloro-4-[(4-methylsulfanylphenyl)methyl]-8,14,20-trioxatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-17,18,19-triol is sourced from PubChem (CID 56658255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).