2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate

C43H70N2O12 — CID 140536687

IUPAC2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OC(COCC(C)(C)COCC(COC1CCC2CCCCC2C1)OC(=O)NCCOC(=O)C=C)COC1CCC2CCCCC2C1
InChIInChI=1S/C43H70N2O12/c1-5-39(46)52-21-19-44-41(48)56-37(27-54-35-17-15-31-11-7-9-13-33(31)23-35)25-50-29-43(3,4)30-51-26-38(57-42(49)45-20-22-53-40(47)6-2)28-55-36-18-16-32-12-8-10-14-34(32)24-36/h5-6,31-38H,1-2,7-30H2,3-4H3,(H,44,48)(H,45,49)
InChIKeyCTRIGDZLNYBTCC-UHFFFAOYSA-N
MW807.03 g/mol
LogP6.44
Rot. Bonds24

About 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate

2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate (PubChem CID 140536687) has the molecular formula C43H70N2O12 and a molecular weight of 807.03 g/mol. Its IUPAC name is 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
PubChem CID140536687
Molecular FormulaC43H70N2O12
Molecular Weight807.03 g/mol
Exact Mass806.49
IUPAC Name2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OC(COCC(C)(C)COCC(COC1CCC2CCCCC2C1)OC(=O)NCCOC(=O)C=C)COC1CCC2CCCCC2C1
InChIInChI=1S/C43H70N2O12/c1-5-39(46)52-21-19-44-41(48)56-37(27-54-35-17-15-31-11-7-9-13-33(31)23-35)25-50-29-43(3,4)30-51-26-38(57-42(49)45-20-22-53-40(47)6-2)28-55-36-18-16-32-12-8-10-14-34(32)24-36/h5-6,31-38H,1-2,7-30H2,3-4H3,(H,44,48)(H,45,49)
InChIKeyCTRIGDZLNYBTCC-UHFFFAOYSA-N
XLogP6.44
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate with MolForge

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Related Compounds

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)ethyl prop-2-enoate
CID 70667209
tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl 2-methylprop-2-enoate);tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate)
CID 160716553
[3-[[5-[3-(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carbonyloxy)-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]oxy]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propyl] 1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2-carboxylate
CID 140536692
2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
CID 58252686
[1-cyclohexyloxy-3-[6-[(3-cyclohexyloxy-2-prop-2-enoyloxypropoxy)carbonylamino]hexylcarbamoyloxy]propan-2-yl] 2-methylprop-2-enoate
CID 139530572
[1-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxy-3-[4-[2-[4-[3-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxy-2-prop-2-enoyloxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxypropan-2-yl] prop-2-enoate
CID 140536714
2-(1-methoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate
CID 170150798
2-[[1-(2-methylbutoxy)-3-sulfinooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
CID 58502698
2-[1-[2-[2-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl prop-2-enoate
CID 153411308
potassium [3-(2-methylbutoxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] sulfite
CID 58502697
[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate
CID 123668303
[3-prop-2-enoyloxy-2-(3-trimethoxysilylpropylcarbamoyloxy)propyl] prop-2-enoate
CID 59812257

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate (CID 140536687) is 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OC(COCC(C)(C)COCC(COC1CCC2CCCCC2C1)OC(=O)NCCOC(=O)C=C)COC1CCC2CCCCC2C1.
What is the InChIKey of 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
The InChIKey is CTRIGDZLNYBTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O12/c1-5-39(46)52-21-19-44-41(48)56-37(27-54-35-17-15-31-11-7-9-13-33(31)23-35)25-50-29-43(3,4)30-51-26-38(57-42(49)45-20-22-53-40(47)6-2)28-55-36-18-16-32-12-8-10-14-34(32)24-36/h5-6,31-38H,1-2,7-30H2,3-4H3,(H,44,48)(H,45,49).
What are the key properties of 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate?
2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate has a molecular weight of 807.03 g/mol, XLogP of 6.44, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-3-[3-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-2,2-dimethylpropoxy]propan-2-yl]oxycarbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 140536687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).