3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid

C26H38O6 — CID 174729550

IUPAC3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid
SMILESCC(=CC1(OC(=O)C(C)=CC=C(C)C(=O)OC(C)(C)C)C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)O
InChIInChI=1S/C26H38O6/c1-16(21(29)31-23(4,5)6)10-11-17(2)22(30)32-26(14-18(3)20(27)28)15-19-12-13-25(26,9)24(19,7)8/h10-11,14,19H,12-13,15H2,1-9H3,(H,27,28)/t19-,25+,26?/m1/s1
InChIKeyZFBCIQAYBBJIKR-ZWVLWNBXSA-N
MW446.58 g/mol
LogP5.38
Rot. Bonds6

About 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid

3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid (PubChem CID 174729550) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid
PubChem CID174729550
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid
SMILESCC(=CC1(OC(=O)C(C)=CC=C(C)C(=O)OC(C)(C)C)C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)O
InChIInChI=1S/C26H38O6/c1-16(21(29)31-23(4,5)6)10-11-17(2)22(30)32-26(14-18(3)20(27)28)15-19-12-13-25(26,9)24(19,7)8/h10-11,14,19H,12-13,15H2,1-9H3,(H,27,28)/t19-,25+,26?/m1/s1
InChIKeyZFBCIQAYBBJIKR-ZWVLWNBXSA-N
XLogP5.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate
CID 18936144
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 141031450
(1R,2R)-2-amino-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889496
tert-butyl 2,6,6-trimethyl-2-[2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]bicyclo[3.1.1]heptane-1-carboxylate;2-methylprop-2-enoic acid
CID 70178895
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one
CID 45139470
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 139833586
[1,7,7-trimethyl-2-(2-methylprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate
CID 163406255
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
CID 74022055
[(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 98136780
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 141470621
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid (CID 174729550) is 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid is CC(=CC1(OC(=O)C(C)=CC=C(C)C(=O)OC(C)(C)C)C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)O.
What is the InChIKey of 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid?
The InChIKey is ZFBCIQAYBBJIKR-ZWVLWNBXSA-N. The full InChI is InChI=1S/C26H38O6/c1-16(21(29)31-23(4,5)6)10-11-17(2)22(30)32-26(14-18(3)20(27)28)15-19-12-13-25(26,9)24(19,7)8/h10-11,14,19H,12-13,15H2,1-9H3,(H,27,28)/t19-,25+,26?/m1/s1.
What are the key properties of 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid?
3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid has a molecular weight of 446.58 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R)-2-[2,5-dimethyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexa-2,4-dienoyl]oxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 174729550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).