[(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate

C26H34O6 — CID 163085775

IUPAC[(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1C=C(C)[C@H](O)C[C@@H]2O[C@]2(C)C[C@H](OC(=O)C=Cc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C26H34O6/c1-16(2)25-21(30-18(4)27)13-17(3)20(28)14-23-26(5,32-23)15-22(25)31-24(29)12-11-19-9-7-6-8-10-19/h6-13,16,20-23,25,28H,14-15H2,1-5H3/t20-,21-,22+,23+,25+,26-/m1/s1
InChIKeyAPXHKNWHWXSBRB-IMJWMGCDSA-N
MW442.55 g/mol
LogP4.07
Rot. Bonds5

About [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate

[(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate (PubChem CID 163085775) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate
PubChem CID163085775
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name[(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate
SMILESCC(=O)O[C@@H]1C=C(C)[C@H](O)C[C@@H]2O[C@]2(C)C[C@H](OC(=O)C=Cc2ccccc2)[C@H]1C(C)C
InChIInChI=1S/C26H34O6/c1-16(2)25-21(30-18(4)27)13-17(3)20(28)14-23-26(5,32-23)15-22(25)31-24(29)12-11-19-9-7-6-8-10-19/h6-13,16,20-23,25,28H,14-15H2,1-5H3/t20-,21-,22+,23+,25+,26-/m1/s1
InChIKeyAPXHKNWHWXSBRB-IMJWMGCDSA-N
XLogP4.07
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,3S,4R,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-phenylprop-2-enoate
CID 162947905
[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 10029720
(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate
CID 163028114
[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
CID 162901065
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate
CID 14413726
[(1S,3R,4S,7R,8S,9R,10R)-4-acetyloxy-3,7-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxabicyclo[6.2.1]undecan-9-yl] 3-phenylprop-2-enoate
CID 163179072
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161
[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080154
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[(1S,2R,4S,5R,6R,7R,9R)-5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
CID 163077572
(7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate
CID 162973141

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate (CID 163085775) is [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate is CC(=O)O[C@@H]1C=C(C)[C@H](O)C[C@@H]2O[C@]2(C)C[C@H](OC(=O)C=Cc2ccccc2)[C@H]1C(C)C.
What is the InChIKey of [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate?
The InChIKey is APXHKNWHWXSBRB-IMJWMGCDSA-N. The full InChI is InChI=1S/C26H34O6/c1-16(2)25-21(30-18(4)27)13-17(3)20(28)14-23-26(5,32-23)15-22(25)31-24(29)12-11-19-9-7-6-8-10-19/h6-13,16,20-23,25,28H,14-15H2,1-5H3/t20-,21-,22+,23+,25+,26-/m1/s1.
What are the key properties of [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate?
[(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate has a molecular weight of 442.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 163085775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).