3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane

C58H93O13P3 — CID 160864383

IUPAC3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane
SMILESC.C.C.CC(C)(C)P1(=O)COc2cccc(O)c21.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@@](=O)(C(C)(C)C)CO2.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@](=O)(C(C)(C)C)CO2
InChIInChI=1S/2C22H33O5P.C11H15O3P.3CH4/c2*1-14(2)16-11-10-15(3)12-19(16)27-21(23)26-18-9-7-8-17-20(18)28(24,13-25-17)22(4,5)6;1-11(2,3)15(13)7-14-9-6-4-5-8(12)10(9)15;;;/h2*7-9,14-16,19H,10-13H2,1-6H3;4-6,12H,7H2,1-3H3;3*1H4/t15-,16+,19-,28+;15-,16+,19-,28-;;;;/m00..../s1
InChIKeySKXJLGKWIYTMFI-SOAHJFBBSA-N
MW1091.29 g/mol
LogP16.04
Rot. Bonds6

About 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane

3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane (PubChem CID 160864383) has the molecular formula C58H93O13P3 and a molecular weight of 1091.29 g/mol. Its IUPAC name is 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane.

Molecular Properties

Compound Name3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane
PubChem CID160864383
Molecular FormulaC58H93O13P3
Molecular Weight1091.29 g/mol
Exact Mass1090.58
IUPAC Name3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane
SMILESC.C.C.CC(C)(C)P1(=O)COc2cccc(O)c21.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@@](=O)(C(C)(C)C)CO2.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@](=O)(C(C)(C)C)CO2
InChIInChI=1S/2C22H33O5P.C11H15O3P.3CH4/c2*1-14(2)16-11-10-15(3)12-19(16)27-21(23)26-18-9-7-8-17-20(18)28(24,13-25-17)22(4,5)6;1-11(2,3)15(13)7-14-9-6-4-5-8(12)10(9)15;;;/h2*7-9,14-16,19H,10-13H2,1-6H3;4-6,12H,7H2,1-3H3;3*1H4/t15-,16+,19-,28+;15-,16+,19-,28-;;;;/m00..../s1
InChIKeySKXJLGKWIYTMFI-SOAHJFBBSA-N
XLogP16.04
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.29
LogP ≤ 516.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane with MolForge

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Launch Full Analysis

Related Compounds

(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 123406645
[(3S)-3-(2,2-dimethylpropyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 138643556
ethane;[(3R)-3-methyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;propane
CID 142371563
[(3R)-3-tert-butyl-4-methoxy-3-oxo-2H-1,3λ5-benzoxaphosphol-6-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 139125423
lithium;magnesium;2-[tert-butyl(iodomethyl)phosphoryl]-1,3-dimethoxybenzene;2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;dichloro(methyl)phosphane;1,3-dimethoxybenzene-2-ide;hydrogen peroxide;2-methylpropane;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate;chloride
CID 159194588
[2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 11433475
[8-(7-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-8-yl)-1-methyl-3,4-dihydro-2H-quinolin-7-yl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 77184438
[2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 139537824
(5-methyl-2-propan-2-ylcyclohexyl) [4-[3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxy-9H-carbazol-4-yl]-9H-carbazol-3-yl] carbonate
CID 85388952
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane?
The IUPAC name of 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane (CID 160864383) is 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane.
What is the SMILES notation for 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane?
The canonical SMILES for 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane is C.C.C.CC(C)(C)P1(=O)COc2cccc(O)c21.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@@](=O)(C(C)(C)C)CO2.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Oc1cccc2c1[P@](=O)(C(C)(C)C)CO2.
What is the InChIKey of 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane?
The InChIKey is SKXJLGKWIYTMFI-SOAHJFBBSA-N. The full InChI is InChI=1S/2C22H33O5P.C11H15O3P.3CH4/c2*1-14(2)16-11-10-15(3)12-19(16)27-21(23)26-18-9-7-8-17-20(18)28(24,13-25-17)22(4,5)6;1-11(2,3)15(13)7-14-9-6-4-5-8(12)10(9)15;;;/h2*7-9,14-16,19H,10-13H2,1-6H3;4-6,12H,7H2,1-3H3;3*1H4/t15-,16+,19-,28+;15-,16+,19-,28-;;;;/m00..../s1.
What are the key properties of 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane?
3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane has a molecular weight of 1091.29 g/mol, XLogP of 16.04, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;methane is sourced from PubChem (CID 160864383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).