[(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate

C27H34O5 — CID 162818484

IUPAC[(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
SMILESC/C1=C/[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(31-26)20-21(28)16(2)14-27(20,22(15)29)32-24(30)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,28H,11-12,14H2,1-5H3/b15-13-/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1
InChIKeyPUMUUUQEIUDTCS-AQLNSSDGSA-N
MW438.56 g/mol
LogP4.34
Rot. Bonds2

About [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate

[(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate (PubChem CID 162818484) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
PubChem CID162818484
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name[(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
SMILESC/C1=C/[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C
InChIInChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(31-26)20-21(28)16(2)14-27(20,22(15)29)32-24(30)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,28H,11-12,14H2,1-5H3/b15-13-/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1
InChIKeyPUMUUUQEIUDTCS-AQLNSSDGSA-N
XLogP4.34
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate with MolForge

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Related Compounds

(16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl) benzoate
CID 75053672
[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 163035949
[(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate
CID 53355692
[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-hydroxy-4,8,8,11-tetramethyl-12-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-15-yl]methyl benzoate
CID 44588924
[(1R,3E,5R,7S,11S,12R,13S,14S)-11,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
CID 163193314
[(1R,2S,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate
CID 163186732
[(1R,2R,4S,7S,9R,10E,13R,15S,16S)-13-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] pyridine-3-carboxylate
CID 164613769
(13-acetyloxy-11-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl) benzoate
CID 75995935
[(1R,3E,5R,7S,11R,12R,13S,14S)-11,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-1-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
CID 91666330
[(1R,3E,5S,7S,11R,12R,13S,14S)-11,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-1-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate
CID 56669872
[(1R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate
CID 146158132
[(2R,3S,3'E,5'R,7'S,11'R,12'R,14'S)-1',11'-diacetyloxy-3,3',6',6',14'-pentamethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
CID 146573636

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate?
The IUPAC name of [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate (CID 162818484) is [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate.
What is the SMILES notation for [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate?
The canonical SMILES for [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate is C/C1=C/[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C.
What is the InChIKey of [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate?
The InChIKey is PUMUUUQEIUDTCS-AQLNSSDGSA-N. The full InChI is InChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(31-26)20-21(28)16(2)14-27(20,22(15)29)32-24(30)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,28H,11-12,14H2,1-5H3/b15-13-/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1.
What are the key properties of [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate?
[(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate has a molecular weight of 438.56 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate is sourced from PubChem (CID 162818484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).