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

C26H32O4S2 — CID 101038433

IUPAC(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane
SMILESc1ccc(SC[C@H]2CCC[C@]3(OCCO[C@@]34CCC[C@H](CSc3ccccc3)O4)O2)cc1
InChIInChI=1S/C26H32O4S2/c1-3-11-23(12-4-1)31-19-21-9-7-15-25(29-21)26(28-18-17-27-25)16-8-10-22(30-26)20-32-24-13-5-2-6-14-24/h1-6,11-14,21-22H,7-10,15-20H2/t21-,22-,25-,26+/m1/s1
InChIKeyRHAIJPQPJZEYOC-QMWXCIFZSA-N
MW472.67 g/mol
LogP6.15
Rot. Bonds6

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

(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane (PubChem CID 101038433) has the molecular formula C26H32O4S2 and a molecular weight of 472.67 g/mol. Its IUPAC name is (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane.

Molecular Properties

Compound Name(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane
PubChem CID101038433
Molecular FormulaC26H32O4S2
Molecular Weight472.67 g/mol
Exact Mass472.17
IUPAC Name(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane
SMILESc1ccc(SC[C@H]2CCC[C@]3(OCCO[C@@]34CCC[C@H](CSc3ccccc3)O4)O2)cc1
InChIInChI=1S/C26H32O4S2/c1-3-11-23(12-4-1)31-19-21-9-7-15-25(29-21)26(28-18-17-27-25)16-8-10-22(30-26)20-32-24-13-5-2-6-14-24/h1-6,11-14,21-22H,7-10,15-20H2/t21-,22-,25-,26+/m1/s1
InChIKeyRHAIJPQPJZEYOC-QMWXCIFZSA-N
XLogP6.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799
4,11-Bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 85244350
(6R,8S,14S)-14-(benzenesulfonyl)-5,7,9-trioxadispiro[5.1.58.36]hexadecane
CID 134937002
(6S,8S,14S)-14-(benzenesulfonyl)-5,7,9-trioxadispiro[5.1.58.36]hexadecane
CID 134938211
(2S,4aS,6R,8aS)-2-(benzenesulfonyl)-6-methoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 139190112
(2R,4aR,6S,8aR)-2-(benzenesulfonyl)-6-methoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 139190114
(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10767281
(4R,6S,7S,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane
CID 10672130
(4S,6R,7S,11S)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10719734
[(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
(2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane
CID 11081041

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]hexadecane?
The IUPAC name of (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane (CID 101038433) is (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane.
What is the SMILES notation for (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane?
The canonical SMILES for (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane is c1ccc(SC[C@H]2CCC[C@]3(OCCO[C@@]34CCC[C@H](CSc3ccccc3)O4)O2)cc1.
What is the InChIKey of (4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane?
The InChIKey is RHAIJPQPJZEYOC-QMWXCIFZSA-N. The full InChI is InChI=1S/C26H32O4S2/c1-3-11-23(12-4-1)31-19-21-9-7-15-25(29-21)26(28-18-17-27-25)16-8-10-22(30-26)20-32-24-13-5-2-6-14-24/h1-6,11-14,21-22H,7-10,15-20H2/t21-,22-,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]hexadecane?
(4R,6S,7R,11R)-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecane has a molecular weight of 472.67 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]hexadecane is sourced from PubChem (CID 101038433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).