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

C24H36O4 — CID 57398364

IUPACpropyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCCC)C2
InChIInChI=1S/C24H36O4/c1-6-14-27-20(26)23(5)11-7-10-22(4)17(23)9-13-24-15-21(3,12-8-18(22)24)28-19(25)16(24)2/h17-18H,2,6-15H2,1,3-5H3/t17-,18-,21-,22+,23+,24+/m0/s1
InChIKeyZOLWCPKIHRSMKW-GBLDUXDFSA-N
MW388.55 g/mol
LogP5.20
Rot. Bonds3

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

propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (PubChem CID 57398364) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.

Molecular Properties

Compound Namepropyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
PubChem CID57398364
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Namepropyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCCC)C2
InChIInChI=1S/C24H36O4/c1-6-14-27-20(26)23(5)11-7-10-22(4)17(23)9-13-24-15-21(3,12-8-18(22)24)28-19(25)16(24)2/h17-18H,2,6-15H2,1,3-5H3/t17-,18-,21-,22+,23+,24+/m0/s1
InChIKeyZOLWCPKIHRSMKW-GBLDUXDFSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-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 propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The IUPAC name of propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (CID 57398364) is propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.
What is the SMILES notation for propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The canonical SMILES for propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCCC)C2.
What is the InChIKey of propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The InChIKey is ZOLWCPKIHRSMKW-GBLDUXDFSA-N. The full InChI is InChI=1S/C24H36O4/c1-6-14-27-20(26)23(5)11-7-10-22(4)17(23)9-13-24-15-21(3,12-8-18(22)24)28-19(25)16(24)2/h17-18H,2,6-15H2,1,3-5H3/t17-,18-,21-,22+,23+,24+/m0/s1.
What are the key properties of propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate has a molecular weight of 388.55 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is sourced from PubChem (CID 57398364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).