(3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid

C25H32O6 — CID 163025220

IUPAC(3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid
SMILESC=C(C=O)C[C@H]1C(=O)C=C2[C@@H](OC(=O)/C=C/C(C)=C/[C@H](C)CC)CC[C@@H](C(=O)O)[C@@]21C
InChIInChI=1S/C25H32O6/c1-6-15(2)11-16(3)7-10-23(28)31-22-9-8-18(24(29)30)25(5)19(12-17(4)14-26)21(27)13-20(22)25/h7,10-11,13-15,18-19,22H,4,6,8-9,12H2,1-3,5H3,(H,29,30)/b10-7+,16-11+/t15-,18+,19+,22+,25-/m1/s1
InChIKeyAFLWRLGQCCNPSX-ZBKREGGQSA-N
MW428.53 g/mol
LogP4.22
Rot. Bonds9

About (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid

(3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid (PubChem CID 163025220) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid.

Molecular Properties

Compound Name(3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid
PubChem CID163025220
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid
SMILESC=C(C=O)C[C@H]1C(=O)C=C2[C@@H](OC(=O)/C=C/C(C)=C/[C@H](C)CC)CC[C@@H](C(=O)O)[C@@]21C
InChIInChI=1S/C25H32O6/c1-6-15(2)11-16(3)7-10-23(28)31-22-9-8-18(24(29)30)25(5)19(12-17(4)14-26)21(27)13-20(22)25/h7,10-11,13-15,18-19,22H,4,6,8-9,12H2,1-3,5H3,(H,29,30)/b10-7+,16-11+/t15-,18+,19+,22+,25-/m1/s1
InChIKeyAFLWRLGQCCNPSX-ZBKREGGQSA-N
XLogP4.22
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid with MolForge

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Related Compounds

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CID 75215338
[(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate
CID 91931236
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CID 6451070
ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate
CID 76603805
[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 57326410
(5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CID 162971522
(6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
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[(7R,8R,8aR)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 10385992
[(7S,8S,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
CID 163034316
[(7R,8R,8aS)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
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(13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate
CID 102132913

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid?
The IUPAC name of (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid (CID 163025220) is (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid.
What is the SMILES notation for (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid?
The canonical SMILES for (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid is C=C(C=O)C[C@H]1C(=O)C=C2[C@@H](OC(=O)/C=C/C(C)=C/[C@H](C)CC)CC[C@@H](C(=O)O)[C@@]21C.
What is the InChIKey of (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid?
The InChIKey is AFLWRLGQCCNPSX-ZBKREGGQSA-N. The full InChI is InChI=1S/C25H32O6/c1-6-15(2)11-16(3)7-10-23(28)31-22-9-8-18(24(29)30)25(5)19(12-17(4)14-26)21(27)13-20(22)25/h7,10-11,13-15,18-19,22H,4,6,8-9,12H2,1-3,5H3,(H,29,30)/b10-7+,16-11+/t15-,18+,19+,22+,25-/m1/s1.
What are the key properties of (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid?
(3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid is sourced from PubChem (CID 163025220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).