methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

C21H30O3 — CID 46233457

IUPACmethyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4C=O)CC[C@@H]21
InChIInChI=1S/C21H30O3/c1-19-8-4-9-20(2,18(23)24-3)16(19)7-10-21-11-14(5-6-17(19)21)15(12-21)13-22/h12-14,16-17H,4-11H2,1-3H3/t14-,16+,17+,19-,20-,21+/m1/s1
InChIKeyPFGTZJTYYBLGMJ-CQAWWZBVSA-N
MW330.47 g/mol
LogP4.31
Rot. Bonds2

About methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate

methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (PubChem CID 46233457) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
PubChem CID46233457
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4C=O)CC[C@@H]21
InChIInChI=1S/C21H30O3/c1-19-8-4-9-20(2,18(23)24-3)16(19)7-10-21-11-14(5-6-17(19)21)15(12-21)13-22/h12-14,16-17H,4-11H2,1-3H3/t14-,16+,17+,19-,20-,21+/m1/s1
InChIKeyPFGTZJTYYBLGMJ-CQAWWZBVSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The IUPAC name of methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate (CID 46233457) is methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4C=O)CC[C@@H]21.
What is the InChIKey of methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
The InChIKey is PFGTZJTYYBLGMJ-CQAWWZBVSA-N. The full InChI is InChI=1S/C21H30O3/c1-19-8-4-9-20(2,18(23)24-3)16(19)7-10-21-11-14(5-6-17(19)21)15(12-21)13-22/h12-14,16-17H,4-11H2,1-3H3/t14-,16+,17+,19-,20-,21+/m1/s1.
What are the key properties of methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate?
methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R,9S,10S,13R)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate is sourced from PubChem (CID 46233457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).