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

C27H36O2 — CID 11552917

IUPACbenzyl (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)OCc4ccccc4)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C27H36O2/c1-19-16-27-15-12-22-25(2,23(27)11-10-21(19)17-27)13-7-14-26(22,3)24(28)29-18-20-8-5-4-6-9-20/h4-6,8-9,21-23H,1,7,10-18H2,2-3H3/t21-,22+,23+,25-,26-,27-/m1/s1
InChIKeyUIOSQOUZXUEMII-FARUWLQISA-N
MW392.58 g/mol
LogP6.70
Rot. Bonds3

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

benzyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 11552917) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is benzyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID11552917
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Namebenzyl (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)OCc4ccccc4)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C27H36O2/c1-19-16-27-15-12-22-25(2,23(27)11-10-21(19)17-27)13-7-14-26(22,3)24(28)29-18-20-8-5-4-6-9-20/h4-6,8-9,21-23H,1,7,10-18H2,2-3H3/t21-,22+,23+,25-,26-,27-/m1/s1
InChIKeyUIOSQOUZXUEMII-FARUWLQISA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (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 benzyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 11552917) is benzyl (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 benzyl (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 benzyl (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)OCc4ccccc4)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of benzyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is UIOSQOUZXUEMII-FARUWLQISA-N. The full InChI is InChI=1S/C27H36O2/c1-19-16-27-15-12-22-25(2,23(27)11-10-21(19)17-27)13-7-14-26(22,3)24(28)29-18-20-8-5-4-6-9-20/h4-6,8-9,21-23H,1,7,10-18H2,2-3H3/t21-,22+,23+,25-,26-,27-/m1/s1.
What are the key properties of benzyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
benzyl (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 392.58 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 11552917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).