1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one

C29H50O5 — CID 11442990

IUPAC1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one
SMILESCCCCCCCCCCCCC(=O)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C29H50O5/c1-5-6-7-8-9-10-11-12-13-14-15-23(30)20-26-22(3)25-17-16-21(2)24-18-19-28(4)32-27(31-26)29(24,25)34-33-28/h21-22,24-27H,5-20H2,1-4H3/t21-,22-,24+,25+,26-,27-,28-,29-/m1/s1
InChIKeyMRKCQBZUYQLSDG-FBMRTGKSSA-N
MW478.71 g/mol
LogP7.51
Rot. Bonds13

About 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one

1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one (PubChem CID 11442990) has the molecular formula C29H50O5 and a molecular weight of 478.71 g/mol. Its IUPAC name is 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one.

Molecular Properties

Compound Name1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one
PubChem CID11442990
Molecular FormulaC29H50O5
Molecular Weight478.71 g/mol
Exact Mass478.37
IUPAC Name1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one
SMILESCCCCCCCCCCCCC(=O)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C29H50O5/c1-5-6-7-8-9-10-11-12-13-14-15-23(30)20-26-22(3)25-17-16-21(2)24-18-19-28(4)32-27(31-26)29(24,25)34-33-28/h21-22,24-27H,5-20H2,1-4H3/t21-,22-,24+,25+,26-,27-,28-,29-/m1/s1
InChIKeyMRKCQBZUYQLSDG-FBMRTGKSSA-N
XLogP7.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one?
The IUPAC name of 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one (CID 11442990) is 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one.
What is the SMILES notation for 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one?
The canonical SMILES for 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one is CCCCCCCCCCCCC(=O)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.
What is the InChIKey of 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one?
The InChIKey is MRKCQBZUYQLSDG-FBMRTGKSSA-N. The full InChI is InChI=1S/C29H50O5/c1-5-6-7-8-9-10-11-12-13-14-15-23(30)20-26-22(3)25-17-16-21(2)24-18-19-28(4)32-27(31-26)29(24,25)34-33-28/h21-22,24-27H,5-20H2,1-4H3/t21-,22-,24+,25+,26-,27-,28-,29-/m1/s1.
What are the key properties of 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one?
1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one has a molecular weight of 478.71 g/mol, XLogP of 7.51, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one is sourced from PubChem (CID 11442990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).