[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate

C29H36O8 — CID 90645376

IUPAC[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
SMILESCC(=O)O[C@H]1[C@@H](C)C[C@@]23O[C@@]12/C=C(\C)[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@H]1[C@@H]([C@@H](O)[C@@H](C)C3=O)C1(C)C
InChIInChI=1S/C29H36O8/c1-14-12-29-25(35-17(4)30)15(2)13-28(29,37-29)24(33)16(3)22(32)19-20(27(19,5)6)23(21(14)31)36-26(34)18-10-8-7-9-11-18/h7-12,15-16,19-23,25,31-32H,13H2,1-6H3/b14-12+/t15-,16+,19-,20+,21+,22-,23+,25-,28-,29-/m0/s1
InChIKeyYZMLIFJKNZEVMR-ABZFVSIZSA-N
MW512.60 g/mol
LogP2.85
Rot. Bonds3

About [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate

[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate (PubChem CID 90645376) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
PubChem CID90645376
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
SMILESCC(=O)O[C@H]1[C@@H](C)C[C@@]23O[C@@]12/C=C(\C)[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@H]1[C@@H]([C@@H](O)[C@@H](C)C3=O)C1(C)C
InChIInChI=1S/C29H36O8/c1-14-12-29-25(35-17(4)30)15(2)13-28(29,37-29)24(33)16(3)22(32)19-20(27(19,5)6)23(21(14)31)36-26(34)18-10-8-7-9-11-18/h7-12,15-16,19-23,25,31-32H,13H2,1-6H3/b14-12+/t15-,16+,19-,20+,21+,22-,23+,25-,28-,29-/m0/s1
InChIKeyYZMLIFJKNZEVMR-ABZFVSIZSA-N
XLogP2.85
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate?
The IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate (CID 90645376) is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate.
What is the SMILES notation for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate?
The canonical SMILES for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate is CC(=O)O[C@H]1[C@@H](C)C[C@@]23O[C@@]12/C=C(\C)[C@@H](O)[C@H](OC(=O)c1ccccc1)[C@H]1[C@@H]([C@@H](O)[C@@H](C)C3=O)C1(C)C.
What is the InChIKey of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate?
The InChIKey is YZMLIFJKNZEVMR-ABZFVSIZSA-N. The full InChI is InChI=1S/C29H36O8/c1-14-12-29-25(35-17(4)30)15(2)13-28(29,37-29)24(33)16(3)22(32)19-20(27(19,5)6)23(21(14)31)36-26(34)18-10-8-7-9-11-18/h7-12,15-16,19-23,25,31-32H,13H2,1-6H3/b14-12+/t15-,16+,19-,20+,21+,22-,23+,25-,28-,29-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate?
[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate has a molecular weight of 512.60 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate is sourced from PubChem (CID 90645376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).