[bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane

C48H76O24P2S4 — CID 10510558

IUPAC[bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane
SMILESCC1(C)O[C@@H]2O[C@@H](COP(=S)(OC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@@H]43)SSP(=S)(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C48H76O24P2S4/c1-41(2)57-25-21(53-37-33(29(25)61-41)65-45(9,10)69-37)17-49-73(75,50-18-22-26-30(62-42(3,4)58-26)34-38(54-22)70-46(11,12)66-34)77-78-74(76,51-19-23-27-31(63-43(5,6)59-27)35-39(55-23)71-47(13,14)67-35)52-20-24-28-32(64-44(7,8)60-28)36-40(56-24)72-48(15,16)68-36/h21-40H,17-20H2,1-16H3/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+
InChIKeyBVHGOMUHVAEXNH-XPSHDYDESA-N
MW1227.33 g/mol
LogP6.47
Rot. Bonds15

About [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane

[bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane (PubChem CID 10510558) has the molecular formula C48H76O24P2S4 and a molecular weight of 1227.33 g/mol. Its IUPAC name is [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane.

Molecular Properties

Compound Name[bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane
PubChem CID10510558
Molecular FormulaC48H76O24P2S4
Molecular Weight1227.33 g/mol
Exact Mass1226.31
IUPAC Name[bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane
SMILESCC1(C)O[C@@H]2O[C@@H](COP(=S)(OC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@@H]43)SSP(=S)(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C48H76O24P2S4/c1-41(2)57-25-21(53-37-33(29(25)61-41)65-45(9,10)69-37)17-49-73(75,50-18-22-26-30(62-42(3,4)58-26)34-38(54-22)70-46(11,12)66-34)77-78-74(76,51-19-23-27-31(63-43(5,6)59-27)35-39(55-23)71-47(13,14)67-35)52-20-24-28-32(64-44(7,8)60-28)36-40(56-24)72-48(15,16)68-36/h21-40H,17-20H2,1-16H3/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+
InChIKeyBVHGOMUHVAEXNH-XPSHDYDESA-N
XLogP6.47
TPSA221.52 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.33
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane with MolForge

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Related Compounds

[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dihydrogen phosphate
CID 11221476
(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7014196
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7387998
methoxy-oxo-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphanium
CID 177385254
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(1S,6R,9R)-4,4,11,11-tetramethyl-8-(methylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135033228
1,3-bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
CID 102472736
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157

Frequently Asked Questions

What is the IUPAC name of [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane?
The IUPAC name of [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane (CID 10510558) is [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane.
What is the SMILES notation for [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane?
The canonical SMILES for [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane is CC1(C)O[C@@H]2O[C@@H](COP(=S)(OC[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@@H]43)SSP(=S)(OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane?
The InChIKey is BVHGOMUHVAEXNH-XPSHDYDESA-N. The full InChI is InChI=1S/C48H76O24P2S4/c1-41(2)57-25-21(53-37-33(29(25)61-41)65-45(9,10)69-37)17-49-73(75,50-18-22-26-30(62-42(3,4)58-26)34-38(54-22)70-46(11,12)66-34)77-78-74(76,51-19-23-27-31(63-43(5,6)59-27)35-39(55-23)71-47(13,14)67-35)52-20-24-28-32(64-44(7,8)60-28)36-40(56-24)72-48(15,16)68-36/h21-40H,17-20H2,1-16H3/t21-,22-,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+.
What are the key properties of [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane?
[bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane has a molecular weight of 1227.33 g/mol, XLogP of 6.47, 15 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphinothioyldisulfanyl]-sulfanylidene-bis[[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-lambda5-phosphane is sourced from PubChem (CID 10510558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).