methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C21H28O5 — CID 57380388

IUPACmethyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3O
InChIInChI=1S/C21H28O5/c1-11-12-5-6-13-20(3)14(9-16(23)21(13,10-12)17(11)24)19(2,18(25)26-4)8-7-15(20)22/h12-14,16,23H,1,5-10H2,2-4H3/t12-,13+,14-,16+,19-,20+,21-/m1/s1
InChIKeyVCVUJQJODGVLDL-ZXQYVARWSA-N
MW360.45 g/mol
LogP2.46
Rot. Bonds1

About methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 57380388) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID57380388
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3O
InChIInChI=1S/C21H28O5/c1-11-12-5-6-13-20(3)14(9-16(23)21(13,10-12)17(11)24)19(2,18(25)26-4)8-7-15(20)22/h12-14,16,23H,1,5-10H2,2-4H3/t12-,13+,14-,16+,19-,20+,21-/m1/s1
InChIKeyVCVUJQJODGVLDL-ZXQYVARWSA-N
XLogP2.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[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 methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 57380388) is methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C(=O)CC[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3O.
What is the InChIKey of methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is VCVUJQJODGVLDL-ZXQYVARWSA-N. The full InChI is InChI=1S/C21H28O5/c1-11-12-5-6-13-20(3)14(9-16(23)21(13,10-12)17(11)24)19(2,18(25)26-4)8-7-15(20)22/h12-14,16,23H,1,5-10H2,2-4H3/t12-,13+,14-,16+,19-,20+,21-/m1/s1.
What are the key properties of methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-8,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 57380388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).