methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate

C24H37NO4 — CID 89354629

IUPACmethyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESCOCO[C@@H]1[C@@H](CC#N)[C@H]2CC[C@@]13CC[C@H]1[C@@](C)(CCC[C@@]1(C)C(=O)OC)[C@@H]3C2
InChIInChI=1S/C24H37NO4/c1-22-9-5-10-23(2,21(26)28-4)18(22)7-12-24-11-6-16(14-19(22)24)17(8-13-25)20(24)29-15-27-3/h16-20H,5-12,14-15H2,1-4H3/t16-,17-,18-,19-,20+,22+,23+,24-/m0/s1
InChIKeySHTLEAAHEXBSJB-YNKHGMGXSA-N
MW403.56 g/mol
LogP4.70
Rot. Bonds5

About methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate

methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 89354629) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
PubChem CID89354629
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Namemethyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESCOCO[C@@H]1[C@@H](CC#N)[C@H]2CC[C@@]13CC[C@H]1[C@@](C)(CCC[C@@]1(C)C(=O)OC)[C@@H]3C2
InChIInChI=1S/C24H37NO4/c1-22-9-5-10-23(2,21(26)28-4)18(22)7-12-24-11-6-16(14-19(22)24)17(8-13-25)20(24)29-15-27-3/h16-20H,5-12,14-15H2,1-4H3/t16-,17-,18-,19-,20+,22+,23+,24-/m0/s1
InChIKeySHTLEAAHEXBSJB-YNKHGMGXSA-N
XLogP4.70
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (CID 89354629) is methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is COCO[C@@H]1[C@@H](CC#N)[C@H]2CC[C@@]13CC[C@H]1[C@@](C)(CCC[C@@]1(C)C(=O)OC)[C@@H]3C2.
What is the InChIKey of methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is SHTLEAAHEXBSJB-YNKHGMGXSA-N. The full InChI is InChI=1S/C24H37NO4/c1-22-9-5-10-23(2,21(26)28-4)18(22)7-12-24-11-6-16(14-19(22)24)17(8-13-25)20(24)29-15-27-3/h16-20H,5-12,14-15H2,1-4H3/t16-,17-,18-,19-,20+,22+,23+,24-/m0/s1.
What are the key properties of methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 403.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R,9S,10S,12S,13S,14R)-13-(cyanomethyl)-14-(methoxymethoxy)-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 89354629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).