[(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate

C24H28O8 — CID 162909595

IUPAC[(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)C=C[C@@H](OC2=O)[C@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H28O8/c1-14(25)29-16-13-22(4,28)24-20(27)30-17(11-12-21(2,3)32-24)23(24,5)18(16)31-19(26)15-9-7-6-8-10-15/h6-12,16-18,28H,13H2,1-5H3/t16-,17+,18+,22-,23+,24+/m0/s1
InChIKeyRSNFILCTTXAPIW-TWVANMJFSA-N
MW444.48 g/mol
LogP2.33
Rot. Bonds3

About [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate

[(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate (PubChem CID 162909595) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate
PubChem CID162909595
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name[(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)C=C[C@@H](OC2=O)[C@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H28O8/c1-14(25)29-16-13-22(4,28)24-20(27)30-17(11-12-21(2,3)32-24)23(24,5)18(16)31-19(26)15-9-7-6-8-10-15/h6-12,16-18,28H,13H2,1-5H3/t16-,17+,18+,22-,23+,24+/m0/s1
InChIKeyRSNFILCTTXAPIW-TWVANMJFSA-N
XLogP2.33
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate with MolForge

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Related Compounds

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CID 163049015
[(1S,2S,4S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 162926802
[(1S,2R,6R,9R)-3,4,8-triacetyloxy-5-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
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[(1S,2S,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 166642501
[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 85143514
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
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CID 11215860
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[(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-triacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(3-methyl-2-oxopentyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
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[(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
CID 102240563

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate?
The IUPAC name of [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate (CID 162909595) is [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate is CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)C=C[C@@H](OC2=O)[C@]3(C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate?
The InChIKey is RSNFILCTTXAPIW-TWVANMJFSA-N. The full InChI is InChI=1S/C24H28O8/c1-14(25)29-16-13-22(4,28)24-20(27)30-17(11-12-21(2,3)32-24)23(24,5)18(16)31-19(26)15-9-7-6-8-10-15/h6-12,16-18,28H,13H2,1-5H3/t16-,17+,18+,22-,23+,24+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate?
[(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate has a molecular weight of 444.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,6R,7R)-4-acetyloxy-2-hydroxy-2,6,10,10-tetramethyl-12-oxo-11,13-dioxatricyclo[5.4.2.01,6]tridec-8-en-5-yl] benzoate is sourced from PubChem (CID 162909595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).