[(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate

C27H36O6 — CID 102359568

IUPAC[(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate
SMILESC[C@H]1C[C@@]2(O)O[C@@H]3[C@@H]4[C@H](CC[C@@]5(C)[C@H](O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@]2(O)[C@@]35C)C4(C)C
InChIInChI=1S/C27H36O6/c1-14-13-26(30)27(31)18(19(14)32-22(29)15-9-7-6-8-10-15)20(28)24(4)12-11-16-17(23(16,2)3)21(33-26)25(24,27)5/h6-10,14,16-21,28,30-31H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,24-,25-,26+,27-/m0/s1
InChIKeyQXXQARHTEFIUCN-KGGVIXQZSA-N
MW456.58 g/mol
LogP3.14
Rot. Bonds2

About [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate

[(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate (PubChem CID 102359568) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate
PubChem CID102359568
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate
SMILESC[C@H]1C[C@@]2(O)O[C@@H]3[C@@H]4[C@H](CC[C@@]5(C)[C@H](O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@]2(O)[C@@]35C)C4(C)C
InChIInChI=1S/C27H36O6/c1-14-13-26(30)27(31)18(19(14)32-22(29)15-9-7-6-8-10-15)20(28)24(4)12-11-16-17(23(16,2)3)21(33-26)25(24,27)5/h6-10,14,16-21,28,30-31H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,24-,25-,26+,27-/m0/s1
InChIKeyQXXQARHTEFIUCN-KGGVIXQZSA-N
XLogP3.14
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate?
The IUPAC name of [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate (CID 102359568) is [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate.
What is the SMILES notation for [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate?
The canonical SMILES for [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate is C[C@H]1C[C@@]2(O)O[C@@H]3[C@@H]4[C@H](CC[C@@]5(C)[C@H](O)[C@@H]([C@H]1OC(=O)c1ccccc1)[C@]2(O)[C@@]35C)C4(C)C.
What is the InChIKey of [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate?
The InChIKey is QXXQARHTEFIUCN-KGGVIXQZSA-N. The full InChI is InChI=1S/C27H36O6/c1-14-13-26(30)27(31)18(19(14)32-22(29)15-9-7-6-8-10-15)20(28)24(4)12-11-16-17(23(16,2)3)21(33-26)25(24,27)5/h6-10,14,16-21,28,30-31H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,24-,25-,26+,27-/m0/s1.
What are the key properties of [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate?
[(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate has a molecular weight of 456.58 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,7R,8R,9S,10S,11S,13R,14S,15R)-8,13,14-trihydroxy-3,3,7,11,15-pentamethyl-16-oxapentacyclo[11.2.1.02,4.07,15.09,14]hexadecan-10-yl] benzoate is sourced from PubChem (CID 102359568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).