(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate

C22H43O7PS — CID 147385516

IUPAC(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate
SMILESCC(C)(C)COP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCSC(C)(C)C
InChIInChI=1S/C22H43O7PS/c1-20(2,3)15-28-30(26,27)29-16-22(7,8)19(25)18(24)13-9-11-17(23)12-10-14-31-21(4,5)6/h19,25H,9-16H2,1-8H3,(H,26,27)
InChIKeyDLUWFGGONRAKTQ-UHFFFAOYSA-N
MW482.62 g/mol
LogP5.17
Rot. Bonds15

About (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate

(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate (PubChem CID 147385516) has the molecular formula C22H43O7PS and a molecular weight of 482.62 g/mol. Its IUPAC name is (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate.

Molecular Properties

Compound Name(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate
PubChem CID147385516
Molecular FormulaC22H43O7PS
Molecular Weight482.62 g/mol
Exact Mass482.25
IUPAC Name(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate
SMILESCC(C)(C)COP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCSC(C)(C)C
InChIInChI=1S/C22H43O7PS/c1-20(2,3)15-28-30(26,27)29-16-22(7,8)19(25)18(24)13-9-11-17(23)12-10-14-31-21(4,5)6/h19,25H,9-16H2,1-8H3,(H,26,27)
InChIKeyDLUWFGGONRAKTQ-UHFFFAOYSA-N
XLogP5.17
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate
CID 148921748
tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate;tert-butyl [(3R)-3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl [3-hydroxy-2,2-dimethyl-11-[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]sulfanyl-4,8-dioxoundecyl] hydrogen phosphate;tert-butyl [(11E)-3-hydroxy-2,2-dimethyl-11-[(2-methylpropan-2-yl)oxyimino]-4,8-dioxododecyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate;[(4R)-4-hydroxy-3,3-dimethyl-5-[[3-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-3-oxopropyl]amino]-5-oxopentyl]-[(2-methylpropan-2-yl)oxy]phosphinic acid
CID 172922900
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate
CID 158378480
tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate
CID 172981943
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;[[11-(3,3-dimethylbutylsulfanyl)-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy]-hydroxyphosphoryl] [4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate
CID 162131224
2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate
CID 153472236
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224
2,2-dimethylpropyl 2-(2-methoxyethoxy)ethyl hydrogen phosphate
CID 87720487
[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436762
tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate;tert-butyl [(3S)-3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl [(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-3-oxopropyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl [3-hydroxy-2,2-dimethyl-11-[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]sulfanyl-4,8-dioxoundecyl] hydrogen phosphate;tert-butyl [(11E)-3-hydroxy-2,2-dimethyl-11-[(2-methylpropan-2-yl)oxyimino]-4,8-dioxododecyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate;bis(1,4-ditert-butyltriazole);bis(3,5-ditert-butyl-2H-triazol-4-one)
CID 172924079
[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxymethyl 3-methylbutanoate
CID 156628851
[4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436777

Frequently Asked Questions

What is the IUPAC name of (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate?
The IUPAC name of (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate (CID 147385516) is (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate.
What is the SMILES notation for (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate?
The canonical SMILES for (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate is CC(C)(C)COP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCSC(C)(C)C.
What is the InChIKey of (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate?
The InChIKey is DLUWFGGONRAKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O7PS/c1-20(2,3)15-28-30(26,27)29-16-22(7,8)19(25)18(24)13-9-11-17(23)12-10-14-31-21(4,5)6/h19,25H,9-16H2,1-8H3,(H,26,27).
What are the key properties of (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate?
(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate has a molecular weight of 482.62 g/mol, XLogP of 5.17, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate is sourced from PubChem (CID 147385516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).