[(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate

C24H38O5 — CID 134930930

IUPAC[(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
SMILESC/C(=C\CC/C=C/COC1CCCCO1)[C@@H]1C=C(OC(=O)C(C)(C)C)C(C)(C)O1
InChIInChI=1S/C24H38O5/c1-18(13-9-7-8-11-15-26-21-14-10-12-16-27-21)19-17-20(24(5,6)29-19)28-22(25)23(2,3)4/h8,11,13,17,19,21H,7,9-10,12,14-16H2,1-6H3/b11-8+,18-13+/t19-,21?/m0/s1
InChIKeyLWHPNIALKKFZGW-DQTXRWDDSA-N
MW406.56 g/mol
LogP5.46
Rot. Bonds8

About [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate

[(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate (PubChem CID 134930930) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
PubChem CID134930930
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
SMILESC/C(=C\CC/C=C/COC1CCCCO1)[C@@H]1C=C(OC(=O)C(C)(C)C)C(C)(C)O1
InChIInChI=1S/C24H38O5/c1-18(13-9-7-8-11-15-26-21-14-10-12-16-27-21)19-17-20(24(5,6)29-19)28-22(25)23(2,3)4/h8,11,13,17,19,21H,7,9-10,12,14-16H2,1-6H3/b11-8+,18-13+/t19-,21?/m0/s1
InChIKeyLWHPNIALKKFZGW-DQTXRWDDSA-N
XLogP5.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
CID 134880563
[(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 12986387
[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
CID 21242275
[3,7,11-Trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
CID 53776193
[2-Methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 69365242
[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate
CID 89893368
[6-Methyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate
CID 123459808
methyl (2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyocta-2,7-dienoate
CID 10406957
[(2S)-5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 10905915
[(E,6S)-6,7-bis(oxan-2-yloxy)hept-2-enyl] acetate
CID 11394180
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 2,2-dimethylpropanoate
CID 11727490
[5,5-dimethyl-2-[(2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 11825953

Frequently Asked Questions

What is the IUPAC name of [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate (CID 134930930) is [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate is C/C(=C\CC/C=C/COC1CCCCO1)[C@@H]1C=C(OC(=O)C(C)(C)C)C(C)(C)O1.
What is the InChIKey of [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?
The InChIKey is LWHPNIALKKFZGW-DQTXRWDDSA-N. The full InChI is InChI=1S/C24H38O5/c1-18(13-9-7-8-11-15-26-21-14-10-12-16-27-21)19-17-20(24(5,6)29-19)28-22(25)23(2,3)4/h8,11,13,17,19,21H,7,9-10,12,14-16H2,1-6H3/b11-8+,18-13+/t19-,21?/m0/s1.
What are the key properties of [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate?
[(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 406.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134930930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).