[(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

C26H36O7 — CID 163179072

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@](C)(O)[C@H]2O[C@@H](C[C@@]1(C)O)[C@@H](C(C)C)[C@H]2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C26H36O7/c1-16(2)22-19-15-26(5,30)20(31-17(3)27)13-14-25(4,29)24(32-19)23(22)33-21(28)12-11-18-9-7-6-8-10-18/h6-12,16,19-20,22-24,29-30H,13-15H2,1-5H3/t19-,20-,22+,23+,24-,25+,26+/m0/s1
InChIKeyYJYNHMDZMPPIJI-HBMWIHJZSA-N
MW460.57 g/mol
LogP3.27
Rot. Bonds5

About [(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

[(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 (PubChem CID 163179072) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163179072
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@](C)(O)[C@H]2O[C@@H](C[C@@]1(C)O)[C@@H](C(C)C)[C@H]2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C26H36O7/c1-16(2)22-19-15-26(5,30)20(31-17(3)27)13-14-25(4,29)24(32-19)23(22)33-21(28)12-11-18-9-7-6-8-10-18/h6-12,16,19-20,22-24,29-30H,13-15H2,1-5H3/t19-,20-,22+,23+,24-,25+,26+/m0/s1
InChIKeyYJYNHMDZMPPIJI-HBMWIHJZSA-N
XLogP3.27
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
[(1R,2S,4R,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate
CID 71725861
(4,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162915314
[(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate
CID 10362612
[(1S,2S,3S,6S,7R,8S,11R,14S)-6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 15949925
[(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
[(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
[(1S,2S,5S,6S,7R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
CID 11398844
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809
[(1R,2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-2-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 14164929
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate
CID 163019994

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@](C)(O)[C@H]2O[C@@H](C[C@@]1(C)O)[C@@H](C(C)C)[C@H]2OC(=O)C=Cc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is YJYNHMDZMPPIJI-HBMWIHJZSA-N. The full InChI is InChI=1S/C26H36O7/c1-16(2)22-19-15-26(5,30)20(31-17(3)27)13-14-25(4,29)24(32-19)23(22)33-21(28)12-11-18-9-7-6-8-10-18/h6-12,16,19-20,22-24,29-30H,13-15H2,1-5H3/t19-,20-,22+,23+,24-,25+,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 460.57 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163179072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).