[(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate

C37H46O5 — CID 14734064

IUPAC[(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate
SMILESC=CCc1ccc(OC(C)=O)c(-c2cc(CC=C)ccc2O[C@H]2CC(C)(C)[C@@H]3CC[C@]4(C)C[C@]23CC[C@H]4OC(C)=O)c1
InChIInChI=1S/C37H46O5/c1-8-10-26-12-14-30(40-24(3)38)28(20-26)29-21-27(11-9-2)13-15-31(29)42-34-22-35(5,6)32-16-18-36(7)23-37(32,34)19-17-33(36)41-25(4)39/h8-9,12-15,20-21,32-34H,1-2,10-11,16-19,22-23H2,3-7H3/t32-,33+,34-,36+,37-/m0/s1
InChIKeyAEKHEZCTYQRWHT-ZZUKPNRJSA-N
MW570.77 g/mol
LogP8.43
Rot. Bonds9

About [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate

[(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate (PubChem CID 14734064) has the molecular formula C37H46O5 and a molecular weight of 570.77 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate
PubChem CID14734064
Molecular FormulaC37H46O5
Molecular Weight570.77 g/mol
Exact Mass570.33
IUPAC Name[(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate
SMILESC=CCc1ccc(OC(C)=O)c(-c2cc(CC=C)ccc2O[C@H]2CC(C)(C)[C@@H]3CC[C@]4(C)C[C@]23CC[C@H]4OC(C)=O)c1
InChIInChI=1S/C37H46O5/c1-8-10-26-12-14-30(40-24(3)38)28(20-26)29-21-27(11-9-2)13-15-31(29)42-34-22-35(5,6)32-16-18-36(7)23-37(32,34)19-17-33(36)41-25(4)39/h8-9,12-15,20-21,32-34H,1-2,10-11,16-19,22-23H2,3-7H3/t32-,33+,34-,36+,37-/m0/s1
InChIKeyAEKHEZCTYQRWHT-ZZUKPNRJSA-N
XLogP8.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate with MolForge

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Related Compounds

2-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-ol
CID 14734062
[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
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CID 162986720
(1S,2S,5S,8S,9R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-ol
CID 44584079
(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate
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CID 23259954
(2-methoxy-4-prop-2-enylphenyl) (2S)-pyrrolidine-2-carboxylate
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CID 68622767
CID 68622767
2-[(2R,4aR,8R,8aR)-8-[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
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4-(2-methoxy-4-prop-2-enylphenoxy)piperidine
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate?
The IUPAC name of [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate (CID 14734064) is [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate.
What is the SMILES notation for [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate?
The canonical SMILES for [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate is C=CCc1ccc(OC(C)=O)c(-c2cc(CC=C)ccc2O[C@H]2CC(C)(C)[C@@H]3CC[C@]4(C)C[C@]23CC[C@H]4OC(C)=O)c1.
What is the InChIKey of [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate?
The InChIKey is AEKHEZCTYQRWHT-ZZUKPNRJSA-N. The full InChI is InChI=1S/C37H46O5/c1-8-10-26-12-14-30(40-24(3)38)28(20-26)29-21-27(11-9-2)13-15-31(29)42-34-22-35(5,6)32-16-18-36(7)23-37(32,34)19-17-33(36)41-25(4)39/h8-9,12-15,20-21,32-34H,1-2,10-11,16-19,22-23H2,3-7H3/t32-,33+,34-,36+,37-/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate?
[(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate has a molecular weight of 570.77 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9R)-2-[2-(2-acetyloxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate is sourced from PubChem (CID 14734064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).