4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide

C34H51O4P — CID 67473224

IUPAC4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
SMILESCc1cc(C(C)(C)C)c2c(c1C)-c1c(C)c(C)cc(C(C)(C)C)c1OP(=O)(OC1C[C@H](C)CC[C@H]1C(C)C)O2
InChIInChI=1S/C34H51O4P/c1-19(2)25-15-14-20(3)16-28(25)36-39(35)37-31-26(33(8,9)10)17-21(4)23(6)29(31)30-24(7)22(5)18-27(32(30)38-39)34(11,12)13/h17-20,25,28H,14-16H2,1-13H3/t20-,25+,28?/m1/s1
InChIKeyNPTZXZGEXZCLLV-UTHJKMBQSA-N
MW554.75 g/mol
LogP10.54
Rot. Bonds3

About 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide

4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide (PubChem CID 67473224) has the molecular formula C34H51O4P and a molecular weight of 554.75 g/mol. Its IUPAC name is 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide.

Molecular Properties

Compound Name4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
PubChem CID67473224
Molecular FormulaC34H51O4P
Molecular Weight554.75 g/mol
Exact Mass554.35
IUPAC Name4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
SMILESCc1cc(C(C)(C)C)c2c(c1C)-c1c(C)c(C)cc(C(C)(C)C)c1OP(=O)(OC1C[C@H](C)CC[C@H]1C(C)C)O2
InChIInChI=1S/C34H51O4P/c1-19(2)25-15-14-20(3)16-28(25)36-39(35)37-31-26(33(8,9)10)17-21(4)23(6)29(31)30-24(7)22(5)18-27(32(30)38-39)34(11,12)13/h17-20,25,28H,14-16H2,1-13H3/t20-,25+,28?/m1/s1
InChIKeyNPTZXZGEXZCLLV-UTHJKMBQSA-N
XLogP10.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide with MolForge

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Related Compounds

4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxidobenzo[d][1,3,2]benzodioxaphosphepin-6-ium
CID 101071184
13-(5-methyl-2-propan-2-ylcyclohexyl)oxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 14545547
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (R)-3,5-ditert-butyl-4-methoxybenzenesulfinate
CID 10550180
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-tert-butyl-4-isocyanobenzoate
CID 101425692
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate
CID 11822802
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethane-1,1-diol
CID 143659959
(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 586629
methyl-tris[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]silane
CID 101270451

Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide?
The IUPAC name of 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide (CID 67473224) is 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide.
What is the SMILES notation for 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide?
The canonical SMILES for 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide is Cc1cc(C(C)(C)C)c2c(c1C)-c1c(C)c(C)cc(C(C)(C)C)c1OP(=O)(OC1C[C@H](C)CC[C@H]1C(C)C)O2.
What is the InChIKey of 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide?
The InChIKey is NPTZXZGEXZCLLV-UTHJKMBQSA-N. The full InChI is InChI=1S/C34H51O4P/c1-19(2)25-15-14-20(3)16-28(25)36-39(35)37-31-26(33(8,9)10)17-21(4)23(6)29(31)30-24(7)22(5)18-27(32(30)38-39)34(11,12)13/h17-20,25,28H,14-16H2,1-13H3/t20-,25+,28?/m1/s1.
What are the key properties of 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide?
4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide has a molecular weight of 554.75 g/mol, XLogP of 10.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-1,2,10,11-tetramethyl-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzo[d][1,3,2]benzodioxaphosphepine 6-oxide is sourced from PubChem (CID 67473224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).