(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate

C22H33O5P — CID 123406645

IUPAC(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)Oc2cccc3c2P(=O)(C(C)(C)C)CO3)C1
InChIInChI=1S/C22H33O5P/c1-14(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/h7-9,14-16,19H,10-13H2,1-6H3
InChIKeyQELCWTRXIUZNRC-UHFFFAOYSA-N
MW408.48 g/mol
LogP5.80
Rot. Bonds3

About (3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate

(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate (PubChem CID 123406645) has the molecular formula C22H33O5P and a molecular weight of 408.48 g/mol. Its IUPAC name is (3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate
PubChem CID123406645
Molecular FormulaC22H33O5P
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)Oc2cccc3c2P(=O)(C(C)(C)C)CO3)C1
InChIInChI=1S/C22H33O5P/c1-14(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/h7-9,14-16,19H,10-13H2,1-6H3
InChIKeyQELCWTRXIUZNRC-UHFFFAOYSA-N
XLogP5.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
[(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
[2-[hydroxy(2-hydroxyethoxy)methyl]phenyl] (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 139537824
[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
(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-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of (3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate (CID 123406645) is (3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for (3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for (3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate is CC1CCC(C(C)C)C(OC(=O)Oc2cccc3c2P(=O)(C(C)(C)C)CO3)C1.
What is the InChIKey of (3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The InChIKey is QELCWTRXIUZNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33O5P/c1-14(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/h7-9,14-16,19H,10-13H2,1-6H3.
What are the key properties of (3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate has a molecular weight of 408.48 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) (5-methyl-2-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 123406645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).