methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C22H32O3 — CID 54584858

IUPACmethyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@@]23CC[C@]4(C)[C@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C22H32O3/c1-14-15-7-8-16-19(2)9-6-10-20(3,18(24)25-5)21(19,4)11-12-22(16,13-15)17(14)23/h15-16H,1,6-13H2,2-5H3/t15-,16+,19+,20+,21+,22-/m1/s1
InChIKeyHUJFBSWHJNEQAA-KDVJAKETSA-N
MW344.50 g/mol
LogP4.70
Rot. Bonds1

About methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 54584858) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID54584858
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namemethyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C(=O)[C@@]23CC[C@]4(C)[C@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C22H32O3/c1-14-15-7-8-16-19(2)9-6-10-20(3,18(24)25-5)21(19,4)11-12-22(16,13-15)17(14)23/h15-16H,1,6-13H2,2-5H3/t15-,16+,19+,20+,21+,22-/m1/s1
InChIKeyHUJFBSWHJNEQAA-KDVJAKETSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[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,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 54584858) is methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C(=O)[C@@]23CC[C@]4(C)[C@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is HUJFBSWHJNEQAA-KDVJAKETSA-N. The full InChI is InChI=1S/C22H32O3/c1-14-15-7-8-16-19(2)9-6-10-20(3,18(24)25-5)21(19,4)11-12-22(16,13-15)17(14)23/h15-16H,1,6-13H2,2-5H3/t15-,16+,19+,20+,21+,22-/m1/s1.
What are the key properties of methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R,9S,10S,13R)-4,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 54584858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).