2-[(1S,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]ethyl 3-fluorobenzoate

C24H31FO6 — CID 10433059

IUPAC2-[(1S,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]ethyl 3-fluorobenzoate
SMILESC[C@H]1[C@@H](CCOC(=O)c2cccc(F)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H31FO6/c1-14-7-8-19-15(2)20(10-12-27-21(26)16-5-4-6-17(25)13-16)28-22-24(19)18(14)9-11-23(3,29-22)30-31-24/h4-6,13-15,18-20,22H,7-12H2,1-3H3/t14-,15-,18+,19+,20-,22-,23+,24-/m1/s1
InChIKeySMKYNUBBGIYNAM-PTBRYTJWSA-N
MW434.50 g/mol
LogP4.62
Rot. Bonds4

About 2-[(1S,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]ethyl 3-fluorobenzoate

2-[(1S,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]ethyl 3-fluorobenzoate (PubChem CID 10433059) has the molecular formula C24H31FO6 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[(1S,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]ethyl 3-fluorobenzoate.

Molecular Properties

Compound Name2-[(1S,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]ethyl 3-fluorobenzoate
PubChem CID10433059
Molecular FormulaC24H31FO6
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name2-[(1S,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]ethyl 3-fluorobenzoate
SMILESC[C@H]1[C@@H](CCOC(=O)c2cccc(F)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C24H31FO6/c1-14-7-8-19-15(2)20(10-12-27-21(26)16-5-4-6-17(25)13-16)28-22-24(19)18(14)9-11-23(3,29-22)30-31-24/h4-6,13-15,18-20,22H,7-12H2,1-3H3/t14-,15-,18+,19+,20-,22-,23+,24-/m1/s1
InChIKeySMKYNUBBGIYNAM-PTBRYTJWSA-N
XLogP4.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,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]ethyl 3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,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]ethyl 3-fluorobenzoate?
The IUPAC name of 2-[(1S,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]ethyl 3-fluorobenzoate (CID 10433059) is 2-[(1S,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]ethyl 3-fluorobenzoate.
What is the SMILES notation for 2-[(1S,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]ethyl 3-fluorobenzoate?
The canonical SMILES for 2-[(1S,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]ethyl 3-fluorobenzoate is C[C@H]1[C@@H](CCOC(=O)c2cccc(F)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 2-[(1S,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]ethyl 3-fluorobenzoate?
The InChIKey is SMKYNUBBGIYNAM-PTBRYTJWSA-N. The full InChI is InChI=1S/C24H31FO6/c1-14-7-8-19-15(2)20(10-12-27-21(26)16-5-4-6-17(25)13-16)28-22-24(19)18(14)9-11-23(3,29-22)30-31-24/h4-6,13-15,18-20,22H,7-12H2,1-3H3/t14-,15-,18+,19+,20-,22-,23+,24-/m1/s1.
What are the key properties of 2-[(1S,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]ethyl 3-fluorobenzoate?
2-[(1S,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]ethyl 3-fluorobenzoate has a molecular weight of 434.50 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,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]ethyl 3-fluorobenzoate is sourced from PubChem (CID 10433059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).