benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate

C28H36O4 — CID 57394821

IUPACbenzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)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/C28H36O4/c1-19-23(29)32-25(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
InChIKeyIVIHOGWMIIWPNK-BKSRZLPYSA-N
MW436.59 g/mol
LogP5.99
Rot. Bonds3

About benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate

benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (PubChem CID 57394821) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
PubChem CID57394821
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Namebenzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)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/C28H36O4/c1-19-23(29)32-25(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
InChIKeyIVIHOGWMIIWPNK-BKSRZLPYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate with MolForge

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Related Compounds

benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
CID 57400024
ethyl (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 44590333
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
(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
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-azahexacyclo[11.9.1.01,10.04,9.014,22.016,21]tricosa-14(22),16,18,20-tetraene-5-carboxylate
CID 44590396
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-phenyl-15,16-diazapentacyclo[11.5.1.01,10.04,9.014,18]nonadeca-14(18),16-diene-5-carboxylate
CID 71740314
benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide
CID 90667346
methyl 13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 3795051
4-bromobutyl (1R,4S,5R,9S,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 71464796
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 42601330

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The IUPAC name of benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (CID 57394821) is benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.
What is the SMILES notation for benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The canonical SMILES for benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is C=C1C(=O)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-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The InChIKey is IVIHOGWMIIWPNK-BKSRZLPYSA-N. The full InChI is InChI=1S/C28H36O4/c1-19-23(29)32-25(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-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate has a molecular weight of 436.59 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is sourced from PubChem (CID 57394821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).