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

C27H34O2 — CID 46233534

IUPACbenzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OCc5ccccc5)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C27H34O2/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/h4-6,8-9,11,21-22H,1,7,10,12-18H2,2-3H3/t21-,22+,25-,26-,27-/m1/s1
InChIKeyWGZGXJSIZFDSRV-PMYXRNIASA-N
MW390.57 g/mol
LogP6.62
Rot. Bonds3

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

benzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate (PubChem CID 46233534) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is benzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
PubChem CID46233534
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Namebenzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OCc5ccccc5)CCC[C@@]4(C)C2=CC[C@@H]1C3
InChIInChI=1S/C27H34O2/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/h4-6,8-9,11,21-22H,1,7,10,12-18H2,2-3H3/t21-,22+,25-,26-,27-/m1/s1
InChIKeyWGZGXJSIZFDSRV-PMYXRNIASA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.62
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,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The IUPAC name of benzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate (CID 46233534) is benzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate.
What is the SMILES notation for benzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The canonical SMILES for benzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate is C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OCc5ccccc5)CCC[C@@]4(C)C2=CC[C@@H]1C3.
What is the InChIKey of benzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The InChIKey is WGZGXJSIZFDSRV-PMYXRNIASA-N. The full InChI is InChI=1S/C27H34O2/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/h4-6,8-9,11,21-22H,1,7,10,12-18H2,2-3H3/t21-,22+,25-,26-,27-/m1/s1.
What are the key properties of benzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
benzyl (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate has a molecular weight of 390.57 g/mol, XLogP of 6.62, 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,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate is sourced from PubChem (CID 46233534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).