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

C21H41O7PS — CID 148921748

IUPACtert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate
SMILESCC(C)(C)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCSC(C)(C)C
InChIInChI=1S/C21H41O7PS/c1-19(2,3)28-29(25,26)27-15-21(7,8)18(24)17(23)13-9-11-16(22)12-10-14-30-20(4,5)6/h18,24H,9-15H2,1-8H3,(H,25,26)
InChIKeyPKFCFPXOPBYXPW-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.93
Rot. Bonds14

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

tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate (PubChem CID 148921748) has the molecular formula C21H41O7PS and a molecular weight of 468.59 g/mol. Its IUPAC name is tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate
PubChem CID148921748
Molecular FormulaC21H41O7PS
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Nametert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate
SMILESCC(C)(C)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCSC(C)(C)C
InChIInChI=1S/C21H41O7PS/c1-19(2,3)28-29(25,26)27-15-21(7,8)18(24)17(23)13-9-11-16(22)12-10-14-30-20(4,5)6/h18,24H,9-15H2,1-8H3,(H,25,26)
InChIKeyPKFCFPXOPBYXPW-UHFFFAOYSA-N
XLogP4.93
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.93
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

(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) 2,2-dimethylpropyl hydrogen phosphate
CID 147385516
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
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] (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate
CID 158378480
tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 126656888
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
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224
[[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
[(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;[(3S)-3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[(3S)-3-hydroxy-2,2-dimethyl-4-[[3-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-3-oxopropyl]amino]-4-oxobutyl] [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;[(11E)-3-hydroxy-2,2-dimethyl-11-[(2-methylpropan-2-yl)oxyimino]-4,8-dioxododecyl] [hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] 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 172934333
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
[[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] methyl hydrogen phosphate
CID 118797877
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 46846233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate?
The IUPAC name of tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate (CID 148921748) is tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate.
What is the SMILES notation for tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate?
The canonical SMILES for tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate is CC(C)(C)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCSC(C)(C)C.
What is the InChIKey of tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate?
The InChIKey is PKFCFPXOPBYXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41O7PS/c1-19(2,3)28-29(25,26)27-15-21(7,8)18(24)17(23)13-9-11-16(22)12-10-14-30-20(4,5)6/h18,24H,9-15H2,1-8H3,(H,25,26).
What are the key properties of tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate?
tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate has a molecular weight of 468.59 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate is sourced from PubChem (CID 148921748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).