methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate

C26H36O6 — CID 163036311

IUPACmethyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(C(=O)OC)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C26H36O6/c1-7-16(2)22(27)32-20-15-18(24(29)30-6)19(10-9-17-11-14-31-23(17)28)26(5)13-8-12-25(3,4)21(20)26/h7,11,15,19-21H,8-10,12-14H2,1-6H3/b16-7-/t19-,20-,21-,26+/m0/s1
InChIKeyQRURQHMRWODLAF-RVIVHHIXSA-N
MW444.57 g/mol
LogP4.69
Rot. Bonds6

About methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate

methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate (PubChem CID 163036311) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
PubChem CID163036311
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Namemethyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(C(=O)OC)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C26H36O6/c1-7-16(2)22(27)32-20-15-18(24(29)30-6)19(10-9-17-11-14-31-23(17)28)26(5)13-8-12-25(3,4)21(20)26/h7,11,15,19-21H,8-10,12-14H2,1-6H3/b16-7-/t19-,20-,21-,26+/m0/s1
InChIKeyQRURQHMRWODLAF-RVIVHHIXSA-N
XLogP4.69
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

methyl (1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 99722943
4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162859032
(1S,4S,8R,9S,12R)-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-4-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
CID 163028286
methyl (1S,4aS,5S,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162907387
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207
[4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 163002492
4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
CID 10246301
[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 162847827
[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
CID 101127099
methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 163058690
4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 71492248

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate (CID 163036311) is methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate is C/C=C(/C)C(=O)O[C@H]1C=C(C(=O)OC)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The InChIKey is QRURQHMRWODLAF-RVIVHHIXSA-N. The full InChI is InChI=1S/C26H36O6/c1-7-16(2)22(27)32-20-15-18(24(29)30-6)19(10-9-17-11-14-31-23(17)28)26(5)13-8-12-25(3,4)21(20)26/h7,11,15,19-21H,8-10,12-14H2,1-6H3/b16-7-/t19-,20-,21-,26+/m0/s1.
What are the key properties of methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,4aS,8aR)-5,5,8a-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 163036311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).