methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C25H41NO4 — CID 88919545

IUPACmethyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESC#CC1C[C@H]2[C@@H](OC(=O)CCCCCCCCCCCC)CCC[C@H]2N1C(=O)OC
InChIInChI=1S/C25H41NO4/c1-4-6-7-8-9-10-11-12-13-14-18-24(27)30-23-17-15-16-22-21(23)19-20(5-2)26(22)25(28)29-3/h2,20-23H,4,6-19H2,1,3H3/t20?,21-,22-,23+/m1/s1
InChIKeyWOLHRMUDOCYWKJ-UWBMWYGXSA-N
MW419.61 g/mol
LogP5.85
Rot. Bonds12

About methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 88919545) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID88919545
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Namemethyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESC#CC1C[C@H]2[C@@H](OC(=O)CCCCCCCCCCCC)CCC[C@H]2N1C(=O)OC
InChIInChI=1S/C25H41NO4/c1-4-6-7-8-9-10-11-12-13-14-18-24(27)30-23-17-15-16-22-21(23)19-20(5-2)26(22)25(28)29-3/h2,20-23H,4,6-19H2,1,3H3/t20?,21-,22-,23+/m1/s1
InChIKeyWOLHRMUDOCYWKJ-UWBMWYGXSA-N
XLogP5.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

methyl (3aR,4S,7aR)-2-ethynyl-4-heptanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
CID 88919535
methyl (3aR,4S,7aR)-2-ethynyl-4-octanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
CID 88919510
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
CID 125473381
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
(2-methoxycyclohexyl) hexanoate
CID 78887524
cyclobutyl pentadecanoate
CID 46229794
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
CID 57264778
2-bicyclo[4.3.2]undecanyl hexadecanoate
CID 90762696
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl octanoate
CID 174350409
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
cyclopropyl decanoate
CID 154321154

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 88919545) is methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is C#CC1C[C@H]2[C@@H](OC(=O)CCCCCCCCCCCC)CCC[C@H]2N1C(=O)OC.
What is the InChIKey of methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is WOLHRMUDOCYWKJ-UWBMWYGXSA-N. The full InChI is InChI=1S/C25H41NO4/c1-4-6-7-8-9-10-11-12-13-14-18-24(27)30-23-17-15-16-22-21(23)19-20(5-2)26(22)25(28)29-3/h2,20-23H,4,6-19H2,1,3H3/t20?,21-,22-,23+/m1/s1.
What are the key properties of methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 419.61 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,7aR)-2-ethynyl-4-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 88919545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).