1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate

C23H37NO6 — CID 58152920

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCCC(=O)OC1CCC2CCCCC2C1
InChIInChI=1S/C23H37NO6/c1-17(2)22(26)28-15-13-24-23(27)29-14-7-3-4-10-21(25)30-20-12-11-18-8-5-6-9-19(18)16-20/h18-20H,1,3-16H2,2H3,(H,24,27)
InChIKeyWXBFHYNCLBEBKY-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.29
Rot. Bonds11

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate (PubChem CID 58152920) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
PubChem CID58152920
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCCCC(=O)OC1CCC2CCCCC2C1
InChIInChI=1S/C23H37NO6/c1-17(2)22(26)28-15-13-24-23(27)29-14-7-3-4-10-21(25)30-20-12-11-18-8-5-6-9-19(18)16-20/h18-20H,1,3-16H2,2H3,(H,24,27)
InChIKeyWXBFHYNCLBEBKY-UHFFFAOYSA-N
XLogP4.29
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 88981147
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157246062
[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 58107919
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 89281332
6-(3-trimethoxysilylpropylcarbamoyloxy)hexyl 2-methylprop-2-enoate
CID 171791213
3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 67679308
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]butyl 2-tert-butyl-4,4-dimethylpentanoate
CID 170127966
2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate
CID 170087554

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate (CID 58152920) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate is C=C(C)C(=O)OCCNC(=O)OCCCCCC(=O)OC1CCC2CCCCC2C1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate?
The InChIKey is WXBFHYNCLBEBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO6/c1-17(2)22(26)28-15-13-24-23(27)29-14-7-3-4-10-21(25)30-20-12-11-18-8-5-6-9-19(18)16-20/h18-20H,1,3-16H2,2H3,(H,24,27).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate has a molecular weight of 423.55 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate is sourced from PubChem (CID 58152920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).