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

C27H37NO4 — CID 88919510

IUPACmethyl (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
SMILESC#CC1C[C@H]2[C@@H](OC(=O)CCCCCCC)CCC[C@H]2N1C(=O)OC.Cc1cc2ccc1-2
InChIInChI=1S/C20H31NO4.C7H6/c1-4-6-7-8-9-13-19(22)25-18-12-10-11-17-16(18)14-15(5-2)21(17)20(23)24-3;1-5-4-6-2-3-7(5)6/h2,15-18H,4,6-14H2,1,3H3;2-4H,1H3/t15?,16-,17-,18+;/m1./s1
InChIKeyINQUWOLRYLHVNZ-XELRPJGGSA-N
MW439.60 g/mol
LogP5.88
Rot. Bonds7

About 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

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 (PubChem CID 88919510) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID88919510
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Namemethyl (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
SMILESC#CC1C[C@H]2[C@@H](OC(=O)CCCCCCC)CCC[C@H]2N1C(=O)OC.Cc1cc2ccc1-2
InChIInChI=1S/C20H31NO4.C7H6/c1-4-6-7-8-9-13-19(22)25-18-12-10-11-17-16(18)14-15(5-2)21(17)20(23)24-3;1-5-4-6-2-3-7(5)6/h2,15-18H,4,6-14H2,1,3H3;2-4H,1H3/t15?,16-,17-,18+;/m1./s1
InChIKeyINQUWOLRYLHVNZ-XELRPJGGSA-N
XLogP5.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.88
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-octanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene 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-tridecanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 88919545
methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
CID 88919473
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
CID 125473381
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
(2-methoxycyclohexyl) hexanoate
CID 78887524
cyclobutyl pentadecanoate
CID 46229794
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
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
[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
CID 54211020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC1C[C@H]2[C@@H](OC(=O)CCCCCCC)CCC[C@H]2N1C(=O)OC.Cc1cc2ccc1-2.
What is the InChIKey of 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?
The InChIKey is INQUWOLRYLHVNZ-XELRPJGGSA-N. The full InChI is InChI=1S/C20H31NO4.C7H6/c1-4-6-7-8-9-13-19(22)25-18-12-10-11-17-16(18)14-15(5-2)21(17)20(23)24-3;1-5-4-6-2-3-7(5)6/h2,15-18H,4,6-14H2,1,3H3;2-4H,1H3/t15?,16-,17-,18+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 439.60 g/mol, XLogP of 5.88, 7 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-octanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 88919510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).