(4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C27H35BrO2 — CID 11583655

IUPAC(4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccc(Br)cc4)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C27H35BrO2/c1-18-15-27-14-11-22-25(2,23(27)10-7-20(18)16-27)12-4-13-26(22,3)24(29)30-17-19-5-8-21(28)9-6-19/h5-6,8-9,20,22-23H,1,4,7,10-17H2,2-3H3/t20-,22+,23+,25-,26-,27-/m1/s1
InChIKeyFOJKIUDYEWWIEL-UNBZNDSDSA-N
MW471.48 g/mol
LogP7.46
Rot. Bonds3

About (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

(4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 11583655) has the molecular formula C27H35BrO2 and a molecular weight of 471.48 g/mol. Its IUPAC name is (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID11583655
Molecular FormulaC27H35BrO2
Molecular Weight471.48 g/mol
Exact Mass470.18
IUPAC Name(4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccc(Br)cc4)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C27H35BrO2/c1-18-15-27-14-11-22-25(2,23(27)10-7-20(18)16-27)12-4-13-26(22,3)24(29)30-17-19-5-8-21(28)9-6-19/h5-6,8-9,20,22-23H,1,4,7,10-17H2,2-3H3/t20-,22+,23+,25-,26-,27-/m1/s1
InChIKeyFOJKIUDYEWWIEL-UNBZNDSDSA-N
XLogP7.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
(1S,4S,5R,9S,10R,13R)-N-cyclohexyl-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 24866275
(1S,4S,5R,9S,10R,13R)-N-(4-aminobutyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 24866608
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
[(1R,4S,6R)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] (1S,4S,5R,9S,10R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 170915364
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(4-bromophenyl)methyl 2-amino-1-methylcyclopentane-1-carboxylate
CID 82824967
(1S,4S,5R,9S,10R,13R)-9-methyl-14-methylidene-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162966857
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
9-methyl-5-(2-methylbut-2-enoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162974198

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 11583655) is (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccc(Br)cc4)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is FOJKIUDYEWWIEL-UNBZNDSDSA-N. The full InChI is InChI=1S/C27H35BrO2/c1-18-15-27-14-11-22-25(2,23(27)10-7-20(18)16-27)12-4-13-26(22,3)24(29)30-17-19-5-8-21(28)9-6-19/h5-6,8-9,20,22-23H,1,4,7,10-17H2,2-3H3/t20-,22+,23+,25-,26-,27-/m1/s1.
What are the key properties of (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
(4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 471.48 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 11583655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).