[4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate

C20H26O6 — CID 10808625

IUPAC[4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate
SMILESCO[C@H]1O[C@@]2(c3ccc(COC(C)=O)cc3)CC[C@H]3CCCC[C@]31OO2
InChIInChI=1S/C20H26O6/c1-14(21)23-13-15-6-8-17(9-7-15)20-12-10-16-5-3-4-11-19(16,25-26-20)18(22-2)24-20/h6-9,16,18H,3-5,10-13H2,1-2H3/t16-,18+,19+,20+/m1/s1
InChIKeyFGFMXJTULHPRPY-GTAWCEEGSA-N
MW362.42 g/mol
LogP3.58
Rot. Bonds4

About [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate

[4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate (PubChem CID 10808625) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate
PubChem CID10808625
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate
SMILESCO[C@H]1O[C@@]2(c3ccc(COC(C)=O)cc3)CC[C@H]3CCCC[C@]31OO2
InChIInChI=1S/C20H26O6/c1-14(21)23-13-15-6-8-17(9-7-15)20-12-10-16-5-3-4-11-19(16,25-26-20)18(22-2)24-20/h6-9,16,18H,3-5,10-13H2,1-2H3/t16-,18+,19+,20+/m1/s1
InChIKeyFGFMXJTULHPRPY-GTAWCEEGSA-N
XLogP3.58
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10734811
4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid
CID 10070131
4-[(1S,6R,9S,12S)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid
CID 11090879
[4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol
CID 10569746
trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111315
(4-fluorophenyl)methyl acetate
CID 14793785
CID 90816966
CID 90816966
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
benzyl acetate
CID 8785
benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate
CID 134176108
potassium [4-(acetyloxymethyl)phenyl]azanide
CID 177177546
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate?
The IUPAC name of [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate (CID 10808625) is [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate?
The canonical SMILES for [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate is CO[C@H]1O[C@@]2(c3ccc(COC(C)=O)cc3)CC[C@H]3CCCC[C@]31OO2.
What is the InChIKey of [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate?
The InChIKey is FGFMXJTULHPRPY-GTAWCEEGSA-N. The full InChI is InChI=1S/C20H26O6/c1-14(21)23-13-15-6-8-17(9-7-15)20-12-10-16-5-3-4-11-19(16,25-26-20)18(22-2)24-20/h6-9,16,18H,3-5,10-13H2,1-2H3/t16-,18+,19+,20+/m1/s1.
What are the key properties of [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate?
[4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate has a molecular weight of 362.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate is sourced from PubChem (CID 10808625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).