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

C30H31O4P — CID 14545547

IUPAC13-(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
SMILESCC1CCC(C(C)C)C(OP2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)C1
InChIInChI=1S/C30H31O4P/c1-19(2)23-15-12-20(3)18-28(23)34-35(31)32-26-16-13-21-8-4-6-10-24(21)29(26)30-25-11-7-5-9-22(25)14-17-27(30)33-35/h4-11,13-14,16-17,19-20,23,28H,12,15,18H2,1-3H3
InChIKeyILNDRNPLRNSGRF-UHFFFAOYSA-N
MW486.55 g/mol
LogP9.02
Rot. Bonds3

About 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

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 (PubChem CID 14545547) has the molecular formula C30H31O4P and a molecular weight of 486.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID14545547
Molecular FormulaC30H31O4P
Molecular Weight486.55 g/mol
Exact Mass486.20
IUPAC Name13-(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
SMILESCC1CCC(C(C)C)C(OP2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)C1
InChIInChI=1S/C30H31O4P/c1-19(2)23-15-12-20(3)18-28(23)34-35(31)32-26-16-13-21-8-4-6-10-24(21)29(26)30-25-11-7-5-9-22(25)14-17-27(30)33-35/h4-11,13-14,16-17,19-20,23,28H,12,15,18H2,1-3H3
InChIKeyILNDRNPLRNSGRF-UHFFFAOYSA-N
XLogP9.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 101459052
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] [1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]sulfanylformate
CID 10767216
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
bis(5-methyl-2-propan-2-ylcyclohexyl) 1,5-bis(2-methoxynaphthalen-1-yl)naphthalene-2,6-dicarboxylate
CID 101345472
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]oxynaphthalene
CID 127258138
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylbenzoate
CID 46184796
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
N-methyl-N-[[methyl(naphthalen-2-yl)amino]-(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphanyl]naphthalen-2-amine
CID 609279
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(benzenesulfinyl)naphthalene-2-carboxylate
CID 10982947
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzenesulfonate
CID 11033794
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-naphthalen-2-ylmethylidene]tungsten
CID 11135871
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(C(C)C)C(OP2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)C1.
What is the InChIKey of 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?
The InChIKey is ILNDRNPLRNSGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O4P/c1-19(2)23-15-12-20(3)18-28(23)34-35(31)32-26-16-13-21-8-4-6-10-24(21)29(26)30-25-11-7-5-9-22(25)14-17-27(30)33-35/h4-11,13-14,16-17,19-20,23,28H,12,15,18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 486.55 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14545547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).