benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C28H36O3 — CID 53326052

IUPACbenzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCc1ccccc1)C2
InChIInChI=1S/C28H36O3/c1-19-23(29)25(2)15-11-22-26(3)13-8-14-27(4,21(26)12-16-28(19,22)18-25)24(30)31-17-20-9-6-5-7-10-20/h5-7,9-10,21-22H,1,8,11-18H2,2-4H3/t21-,22-,25-,26+,27+,28+/m0/s1
InChIKeyABZZXJDVGLLDRC-BKSRZLPYSA-N
MW420.59 g/mol
LogP6.27
Rot. Bonds3

About benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 53326052) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID53326052
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Namebenzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCc1ccccc1)C2
InChIInChI=1S/C28H36O3/c1-19-23(29)25(2)15-11-22-26(3)13-8-14-27(4,21(26)12-16-28(19,22)18-25)24(30)31-17-20-9-6-5-7-10-20/h5-7,9-10,21-22H,1,8,11-18H2,2-4H3/t21-,22-,25-,26+,27+,28+/m0/s1
InChIKeyABZZXJDVGLLDRC-BKSRZLPYSA-N
XLogP6.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 53326052) is benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C(=O)[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is ABZZXJDVGLLDRC-BKSRZLPYSA-N. The full InChI is InChI=1S/C28H36O3/c1-19-23(29)25(2)15-11-22-26(3)13-8-14-27(4,21(26)12-16-28(19,22)18-25)24(30)31-17-20-9-6-5-7-10-20/h5-7,9-10,21-22H,1,8,11-18H2,2-4H3/t21-,22-,25-,26+,27+,28+/m0/s1.
What are the key properties of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 420.59 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 53326052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).