[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate

C23H36O4 — CID 10809563

IUPAC[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C23H36O4/c1-6-19(24)26-14-18-17-10-9-16(3)22(18,4)13-11-15(2)8-7-12-23(5)21(27-23)20(17)25/h8,16-18,21H,6-7,9-14H2,1-5H3/b15-8+/t16-,17-,18+,21-,22+,23-/m1/s1
InChIKeyLWBNUJKSEOJUJE-YJMJALOKSA-N
MW376.54 g/mol
LogP4.86
Rot. Bonds3

About [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate

[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate (PubChem CID 10809563) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate.

Molecular Properties

Compound Name[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate
PubChem CID10809563
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C23H36O4/c1-6-19(24)26-14-18-17-10-9-16(3)22(18,4)13-11-15(2)8-7-12-23(5)21(27-23)20(17)25/h8,16-18,21H,6-7,9-14H2,1-5H3/b15-8+/t16-,17-,18+,21-,22+,23-/m1/s1
InChIKeyLWBNUJKSEOJUJE-YJMJALOKSA-N
XLogP4.86
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate?
The IUPAC name of [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate (CID 10809563) is [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate.
What is the SMILES notation for [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate?
The canonical SMILES for [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate is CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O.
What is the InChIKey of [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate?
The InChIKey is LWBNUJKSEOJUJE-YJMJALOKSA-N. The full InChI is InChI=1S/C23H36O4/c1-6-19(24)26-14-18-17-10-9-16(3)22(18,4)13-11-15(2)8-7-12-23(5)21(27-23)20(17)25/h8,16-18,21H,6-7,9-14H2,1-5H3/b15-8+/t16-,17-,18+,21-,22+,23-/m1/s1.
What are the key properties of [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate?
[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate has a molecular weight of 376.54 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl propanoate is sourced from PubChem (CID 10809563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).