(1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

C23H25FO4 — CID 10865542

IUPAC(1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESFc1ccc([C@]23CC[C@H]4CCCC[C@@]4(OO2)[C@H](OCc2ccccc2)O3)cc1
InChIInChI=1S/C23H25FO4/c24-20-11-9-19(10-12-20)23-15-13-18-8-4-5-14-22(18,27-28-23)21(26-23)25-16-17-6-2-1-3-7-17/h1-3,6-7,9-12,18,21H,4-5,8,13-16H2/t18-,21-,22+,23+/m1/s1
InChIKeyMBYLTSRIBPTUBN-QQUTXWOLSA-N
MW384.45 g/mol
LogP5.22
Rot. Bonds4

About (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

(1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 10865542) has the molecular formula C23H25FO4 and a molecular weight of 384.45 g/mol. Its IUPAC name is (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID10865542
Molecular FormulaC23H25FO4
Molecular Weight384.45 g/mol
Exact Mass384.17
IUPAC Name(1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESFc1ccc([C@]23CC[C@H]4CCCC[C@@]4(OO2)[C@H](OCc2ccccc2)O3)cc1
InChIInChI=1S/C23H25FO4/c24-20-11-9-19(10-12-20)23-15-13-18-8-4-5-14-22(18,27-28-23)21(26-23)25-16-17-6-2-1-3-7-17/h1-3,6-7,9-12,18,21H,4-5,8,13-16H2/t18-,21-,22+,23+/m1/s1
InChIKeyMBYLTSRIBPTUBN-QQUTXWOLSA-N
XLogP5.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(2-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10070766
(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(4-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10693437
(1S,4S,5R,8S,9R,10R,12R,13R)-10-[2-[(3-fluorophenyl)methoxy]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11796406
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10695688
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[[2-(trifluoromethyl)phenyl]methoxy]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10790540
(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-9-(phenylmethoxymethyl)-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
CID 11385142
(1S,4R,8S,12R,13R)-1-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11822789
(6R,9R,12S)-9-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 44383713
(6R,9R,12R)-9-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 44383714
(6R,9R,12R)-12-methoxy-9-(4-phenylphenyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 44383762
(6R,9R,12R)-9-(4-fluorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 44384071
(6R,9R,12R)-12-methoxy-8-methyl-9-phenyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 44384072

Frequently Asked Questions

What is the IUPAC name of (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 10865542) is (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is Fc1ccc([C@]23CC[C@H]4CCCC[C@@]4(OO2)[C@H](OCc2ccccc2)O3)cc1.
What is the InChIKey of (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is MBYLTSRIBPTUBN-QQUTXWOLSA-N. The full InChI is InChI=1S/C23H25FO4/c24-20-11-9-19(10-12-20)23-15-13-18-8-4-5-14-22(18,27-28-23)21(26-23)25-16-17-6-2-1-3-7-17/h1-3,6-7,9-12,18,21H,4-5,8,13-16H2/t18-,21-,22+,23+/m1/s1.
What are the key properties of (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 384.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9S,12R)-9-(4-fluorophenyl)-12-phenylmethoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 10865542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).