methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate

C19H31NO8 — CID 3953097

IUPACmethyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C19H31NO8/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(22)20-10-8-6-7-9-11(21)23-5/h12-15,17H,6-10H2,1-5H3,(H,20,22)
InChIKeyKLZFIXTYAIRKBF-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.23
Rot. Bonds7

About methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate

methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate (PubChem CID 3953097) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate
PubChem CID3953097
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12
InChIInChI=1S/C19H31NO8/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(22)20-10-8-6-7-9-11(21)23-5/h12-15,17H,6-10H2,1-5H3,(H,20,22)
InChIKeyKLZFIXTYAIRKBF-UHFFFAOYSA-N
XLogP1.23
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate (CID 3953097) is methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12.
What is the InChIKey of methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate?
The InChIKey is KLZFIXTYAIRKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO8/c1-18(2)25-12-13(26-18)15-17(28-19(3,4)27-15)24-14(12)16(22)20-10-8-6-7-9-11(21)23-5/h12-15,17H,6-10H2,1-5H3,(H,20,22).
What are the key properties of methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate?
methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate has a molecular weight of 401.46 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]hexanoate is sourced from PubChem (CID 3953097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).