4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid

C24H26O6 — CID 10070131

IUPAC4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@]23CC[C@H]4CCCC[C@@]4(OO2)[C@H](OCc2ccccc2)O3)cc1
InChIInChI=1S/C24H26O6/c25-21(26)18-9-11-20(12-10-18)24-15-13-19-8-4-5-14-23(19,29-30-24)22(28-24)27-16-17-6-2-1-3-7-17/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2,(H,25,26)/t19-,22-,23+,24-/m1/s1
InChIKeySPZTXCRRQUWGEJ-OUJCMCIWSA-N
MW410.47 g/mol
LogP4.78
Rot. Bonds5

About 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid

4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid (PubChem CID 10070131) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid
PubChem CID10070131
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@]23CC[C@H]4CCCC[C@@]4(OO2)[C@H](OCc2ccccc2)O3)cc1
InChIInChI=1S/C24H26O6/c25-21(26)18-9-11-20(12-10-18)24-15-13-19-8-4-5-14-23(19,29-30-24)22(28-24)27-16-17-6-2-1-3-7-17/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2,(H,25,26)/t19-,22-,23+,24-/m1/s1
InChIKeySPZTXCRRQUWGEJ-OUJCMCIWSA-N
XLogP4.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate
CID 10808625
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl (10aS)-2-oxo-4,5,6,6a,7,8,9,10-octahydro-3H-benzo[h][1]benzofuran-3a-carboxylate
CID 134176108
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(1R,6R,7R)-1-phenyl-6-phenylmethoxy-8-oxabicyclo[5.1.0]octane
CID 135074848
benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate
CID 122530664
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate
CID 70554179
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
ethyl 1-cyclopentyl-2-phenylmethoxycyclopentane-1-carboxylate
CID 141100854

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid?
The IUPAC name of 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid (CID 10070131) is 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid?
The canonical SMILES for 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid is O=C(O)c1ccc([C@@]23CC[C@H]4CCCC[C@@]4(OO2)[C@H](OCc2ccccc2)O3)cc1.
What is the InChIKey of 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid?
The InChIKey is SPZTXCRRQUWGEJ-OUJCMCIWSA-N. The full InChI is InChI=1S/C24H26O6/c25-21(26)18-9-11-20(12-10-18)24-15-13-19-8-4-5-14-23(19,29-30-24)22(28-24)27-16-17-6-2-1-3-7-17/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2,(H,25,26)/t19-,22-,23+,24-/m1/s1.
What are the key properties of 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid?
4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6R,9R,12R)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]benzoic acid is sourced from PubChem (CID 10070131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).