tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate

C41H37O6P — CID 118530096

IUPACtert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate
SMILESCc1cc(C)c(OC(=O)OC(C)(C)C)c(-c2cc(C)cc(C)c2Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)c1
InChIInChI=1S/C41H37O6P/c1-24-20-26(3)38(43-40(42)44-41(5,6)7)32(22-24)33-23-25(2)21-27(4)39(33)47-48-45-34-18-16-28-12-8-10-14-30(28)36(34)37-31-15-11-9-13-29(31)17-19-35(37)46-48/h8-23H,1-7H3
InChIKeyIENDHAKPESTPDL-UHFFFAOYSA-N
MW656.71 g/mol
LogP12.65
Rot. Bonds4

About tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate

tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate (PubChem CID 118530096) has the molecular formula C41H37O6P and a molecular weight of 656.71 g/mol. Its IUPAC name is tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate
PubChem CID118530096
Molecular FormulaC41H37O6P
Molecular Weight656.71 g/mol
Exact Mass656.23
IUPAC Nametert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate
SMILESCc1cc(C)c(OC(=O)OC(C)(C)C)c(-c2cc(C)cc(C)c2Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)c1
InChIInChI=1S/C41H37O6P/c1-24-20-26(3)38(43-40(42)44-41(5,6)7)32(22-24)33-23-25(2)21-27(4)39(33)47-48-45-34-18-16-28-12-8-10-14-30(28)36(34)37-31-15-11-9-13-29(31)17-19-35(37)46-48/h8-23H,1-7H3
InChIKeyIENDHAKPESTPDL-UHFFFAOYSA-N
XLogP12.65
TPSA71.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate with MolForge

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Related Compounds

13-[2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)phenyl]phenoxy]-12,14-dioxa-13-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 10931126
tert-butyl [2,4-ditert-butyl-6-[3,5-ditert-butyl-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate
CID 118530076
[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxyphenyl)phenyl] tert-butyl carbonate;tert-butyl [2-[2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate;tert-butyl [2-[2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]phenyl] carbonate
CID 159395431
13-[2-[2-(2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-3,5,6-trimethylphenyl]-3,4,6-trimethylphenoxy]-12,14-dioxa-13-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 59931133
6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;11-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 159415230
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
tert-butyl 2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-5-methylbenzoate
CID 142046060
6-[2-[2-(2,4-dioxa-3-phosphatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenoxy]-2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepine
CID 59106222
13-[1-[3-tert-butyl-2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]sulfanylnaphthalen-2-yl]oxy-12,14-dioxa-13-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 140503601
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
13-[4-(trifluoromethyl)phenoxy]-12,14-dioxa-13-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 11225299
1-[1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-2-methylpropan-2-yl]-3-phenylurea
CID 102273550

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate?
The IUPAC name of tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate (CID 118530096) is tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate?
The canonical SMILES for tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate is Cc1cc(C)c(OC(=O)OC(C)(C)C)c(-c2cc(C)cc(C)c2Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)c1.
What is the InChIKey of tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate?
The InChIKey is IENDHAKPESTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37O6P/c1-24-20-26(3)38(43-40(42)44-41(5,6)7)32(22-24)33-23-25(2)21-27(4)39(33)47-48-45-34-18-16-28-12-8-10-14-30(28)36(34)37-31-15-11-9-13-29(31)17-19-35(37)46-48/h8-23H,1-7H3.
What are the key properties of tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate?
tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate has a molecular weight of 656.71 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-3,5-dimethylphenyl]-4,6-dimethylphenyl] carbonate is sourced from PubChem (CID 118530096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).