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

C23H30O6 — CID 71557857

IUPAC[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)Cc3ccccc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C23H30O6/c1-14-9-10-18-15(2)20(25-19(24)13-16-7-5-4-6-8-16)26-21-23(18)17(14)11-12-22(3,27-21)28-29-23/h4-8,14-15,17-18,20-21H,9-13H2,1-3H3/t14-,15-,17+,18+,20?,21-,22+,23-/m1/s1
InChIKeyPBLOWEXHKMBUGD-KNHINUFQSA-N
MW402.49 g/mol
LogP3.98
Rot. Bonds3

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

[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate (PubChem CID 71557857) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate
PubChem CID71557857
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)Cc3ccccc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C23H30O6/c1-14-9-10-18-15(2)20(25-19(24)13-16-7-5-4-6-8-16)26-21-23(18)17(14)11-12-22(3,27-21)28-29-23/h4-8,14-15,17-18,20-21H,9-13H2,1-3H3/t14-,15-,17+,18+,20?,21-,22+,23-/m1/s1
InChIKeyPBLOWEXHKMBUGD-KNHINUFQSA-N
XLogP3.98
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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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
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 4-fluorobenzoate
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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-(trifluoromethyl)benzoate
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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 4-(trifluoromethyl)benzoate
CID 10672500
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 2-fluorobenzoate
CID 10694132
methyl 4-[[(1S,5R,9R,10R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoate
CID 44324018
4-[[(1R,4R,5S,8S,9S,10R,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
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[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate
CID 118726419
[(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] benzoate
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(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
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sodium 4-[[(1S,4S,5R,8S,9R,10R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoate
CID 44323982

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate?
The IUPAC name of [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate (CID 71557857) is [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate.
What is the SMILES notation for [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate?
The canonical SMILES for [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate is C[C@@H]1CC[C@H]2[C@@H](C)C(OC(=O)Cc3ccccc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate?
The InChIKey is PBLOWEXHKMBUGD-KNHINUFQSA-N. The full InChI is InChI=1S/C23H30O6/c1-14-9-10-18-15(2)20(25-19(24)13-16-7-5-4-6-8-16)26-21-23(18)17(14)11-12-22(3,27-21)28-29-23/h4-8,14-15,17-18,20-21H,9-13H2,1-3H3/t14-,15-,17+,18+,20?,21-,22+,23-/m1/s1.
What are the key properties of [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate?
[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate has a molecular weight of 402.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2-phenylacetate is sourced from PubChem (CID 71557857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).