(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

C26H30O5S2 — CID 10767281

IUPAC(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESO=C1CO[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O1
InChIInChI=1S/C26H30O5S2/c27-24-17-28-25(15-7-9-20(29-25)18-32-22-11-3-1-4-12-22)26(31-24)16-8-10-21(30-26)19-33-23-13-5-2-6-14-23/h1-6,11-14,20-21H,7-10,15-19H2/t20-,21-,25+,26-/m1/s1
InChIKeyCHJJCJLSCBXSQC-YTFNCPKPSA-N
MW486.66 g/mol
LogP5.68
Rot. Bonds6

About (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (PubChem CID 10767281) has the molecular formula C26H30O5S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.

Molecular Properties

Compound Name(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
PubChem CID10767281
Molecular FormulaC26H30O5S2
Molecular Weight486.66 g/mol
Exact Mass486.15
IUPAC Name(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESO=C1CO[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O1
InChIInChI=1S/C26H30O5S2/c27-24-17-28-25(15-7-9-20(29-25)18-32-22-11-3-1-4-12-22)26(31-24)16-8-10-21(30-26)19-33-23-13-5-2-6-14-23/h1-6,11-14,20-21H,7-10,15-19H2/t20-,21-,25+,26-/m1/s1
InChIKeyCHJJCJLSCBXSQC-YTFNCPKPSA-N
XLogP5.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,11-Bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 85244350
(4R,6S,7S,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane
CID 10672130
(4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10674058
(4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10698333
(4S,6R,7S,11S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10719734
(4R,6S,7R,11R,15R)-15-[(1R)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10816321
[(4R,6S,7S,11R,14S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl]methanol
CID 10929219
(2S,8S)-2,8-bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane
CID 11069423
2,8-Bis(phenylsulfanylmethyl)-1,7-dioxaspiro[5.5]undecane
CID 85387460
(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane
CID 101038433
(4S,6S,7R,11S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane
CID 101038434

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The IUPAC name of (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (CID 10767281) is (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.
What is the SMILES notation for (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The canonical SMILES for (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is O=C1CO[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O1.
What is the InChIKey of (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The InChIKey is CHJJCJLSCBXSQC-YTFNCPKPSA-N. The full InChI is InChI=1S/C26H30O5S2/c27-24-17-28-25(15-7-9-20(29-25)18-32-22-11-3-1-4-12-22)26(31-24)16-8-10-21(30-26)19-33-23-13-5-2-6-14-23/h1-6,11-14,20-21H,7-10,15-19H2/t20-,21-,25+,26-/m1/s1.
What are the key properties of (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one has a molecular weight of 486.66 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is sourced from PubChem (CID 10767281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).