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

C21H30O5 — CID 57403540

IUPACmethyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)O[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C21H30O5/c1-13-16(22)26-21-11-7-14-18(2,15(21)6-10-20(13,24)12-21)8-5-9-19(14,3)17(23)25-4/h14-15,24H,1,5-12H2,2-4H3/t14-,15-,18+,19+,20+,21+/m0/s1
InChIKeyVUMLJNVBCMSHNY-QLALSXEDSA-N
MW362.47 g/mol
LogP3.15
Rot. Bonds1

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

methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (PubChem CID 57403540) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
PubChem CID57403540
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namemethyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)O[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@]1(O)C3
InChIInChI=1S/C21H30O5/c1-13-16(22)26-21-11-7-14-18(2,15(21)6-10-20(13,24)12-21)8-5-9-19(14,3)17(23)25-4/h14-15,24H,1,5-12H2,2-4H3/t14-,15-,18+,19+,20+,21+/m0/s1
InChIKeyVUMLJNVBCMSHNY-QLALSXEDSA-N
XLogP3.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The IUPAC name of methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (CID 57403540) is methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is C=C1C(=O)O[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@]1(O)C3.
What is the InChIKey of methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The InChIKey is VUMLJNVBCMSHNY-QLALSXEDSA-N. The full InChI is InChI=1S/C21H30O5/c1-13-16(22)26-21-11-7-14-18(2,15(21)6-10-20(13,24)12-21)8-5-9-19(14,3)17(23)25-4/h14-15,24H,1,5-12H2,2-4H3/t14-,15-,18+,19+,20+,21+/m0/s1.
What are the key properties of methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R,9R,10S,13R)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is sourced from PubChem (CID 57403540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).