methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate

C24H32O5 — CID 121448188

IUPACmethyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
SMILESC=CC(=O)O[C@@H]1CC2C(C)(C)CCCC2(C(=O)OC)C2C[C@@H]3CC[C@@]21C(=O)C3=C
InChIInChI=1S/C24H32O5/c1-6-19(25)29-18-13-16-22(3,4)9-7-10-23(16,21(27)28-5)17-12-15-8-11-24(17,18)20(26)14(15)2/h6,15-18H,1-2,7-13H2,3-5H3/t15-,16?,17?,18+,23?,24+/m0/s1
InChIKeyMHBZNYNCKKRWJE-CIRKQWFASA-N
MW400.52 g/mol
LogP4.02
Rot. Bonds3

About methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate

methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate (PubChem CID 121448188) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[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-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
PubChem CID121448188
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Namemethyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
SMILESC=CC(=O)O[C@@H]1CC2C(C)(C)CCCC2(C(=O)OC)C2C[C@@H]3CC[C@@]21C(=O)C3=C
InChIInChI=1S/C24H32O5/c1-6-19(25)29-18-13-16-22(3,4)9-7-10-23(16,21(27)28-5)17-12-15-8-11-24(17,18)20(26)14(15)2/h6,15-18H,1-2,7-13H2,3-5H3/t15-,16?,17?,18+,23?,24+/m0/s1
InChIKeyMHBZNYNCKKRWJE-CIRKQWFASA-N
XLogP4.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.02
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-prop-2-enoyloxytetracyclo[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-prop-2-enoyloxytetracyclo[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-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate (CID 121448188) is methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[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-prop-2-enoyloxytetracyclo[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-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate is C=CC(=O)O[C@@H]1CC2C(C)(C)CCCC2(C(=O)OC)C2C[C@@H]3CC[C@@]21C(=O)C3=C.
What is the InChIKey of methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
The InChIKey is MHBZNYNCKKRWJE-CIRKQWFASA-N. The full InChI is InChI=1S/C24H32O5/c1-6-19(25)29-18-13-16-22(3,4)9-7-10-23(16,21(27)28-5)17-12-15-8-11-24(17,18)20(26)14(15)2/h6,15-18H,1-2,7-13H2,3-5H3/t15-,16?,17?,18+,23?,24+/m0/s1.
What are the key properties of methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 4.02, 3 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-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate is sourced from PubChem (CID 121448188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).