methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate

C30H36O5 — CID 121448190

IUPACmethyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(C(=O)OC)CCCC(C)(C)C1C[C@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H36O5/c1-19-21-13-16-30(26(19)32)23(17-21)29(27(33)34-4)15-8-14-28(2,3)22(29)18-24(30)35-25(31)12-11-20-9-6-5-7-10-20/h5-7,9-12,21-24H,1,8,13-18H2,2-4H3/b12-11+/t21-,22?,23?,24+,29?,30+/m0/s1
InChIKeyXJNPQYNEMMFJJH-KNUYVZAVSA-N
MW476.61 g/mol
LogP5.54
Rot. Bonds4

About methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate

methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate (PubChem CID 121448190) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
PubChem CID121448190
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Namemethyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(C(=O)OC)CCCC(C)(C)C1C[C@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H36O5/c1-19-21-13-16-30(26(19)32)23(17-21)29(27(33)34-4)15-8-14-28(2,3)22(29)18-24(30)35-25(31)12-11-20-9-6-5-7-10-20/h5-7,9-12,21-24H,1,8,13-18H2,2-4H3/b12-11+/t21-,22?,23?,24+,29?,30+/m0/s1
InChIKeyXJNPQYNEMMFJJH-KNUYVZAVSA-N
XLogP5.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
The IUPAC name of methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate (CID 121448190) is methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
The canonical SMILES for methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate is C=C1C(=O)[C@]23CC[C@H]1CC2C1(C(=O)OC)CCCC(C)(C)C1C[C@H]3OC(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
The InChIKey is XJNPQYNEMMFJJH-KNUYVZAVSA-N. The full InChI is InChI=1S/C30H36O5/c1-19-21-13-16-30(26(19)32)23(17-21)29(27(33)34-4)15-8-14-28(2,3)22(29)18-24(30)35-25(31)12-11-20-9-6-5-7-10-20/h5-7,9-12,21-24H,1,8,13-18H2,2-4H3/b12-11+/t21-,22?,23?,24+,29?,30+/m0/s1.
What are the key properties of methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate is sourced from PubChem (CID 121448190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).