(1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid

C23H32O6 — CID 38354064

IUPAC(1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid
SMILESC/C=C/C=C/C=C/C(=O)O[C@@H]1C[C@H](C(=O)O)[C@H](C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H32O6/c1-5-6-7-8-9-11-17(24)29-16-14-15(20(25)26)18(21(27)28)23(4)13-10-12-22(2,3)19(16)23/h5-9,11,15-16,18-19H,10,12-14H2,1-4H3,(H,25,26)(H,27,28)/b6-5+,8-7+,11-9+/t15-,16+,18+,19-,23+/m0/s1
InChIKeyPNSRNDBLICHUMY-ZLIANRIHSA-N
MW404.50 g/mol
LogP4.22
Rot. Bonds6

About (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid

(1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid (PubChem CID 38354064) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid
PubChem CID38354064
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid
SMILESC/C=C/C=C/C=C/C(=O)O[C@@H]1C[C@H](C(=O)O)[C@H](C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H32O6/c1-5-6-7-8-9-11-17(24)29-16-14-15(20(25)26)18(21(27)28)23(4)13-10-12-22(2,3)19(16)23/h5-9,11,15-16,18-19H,10,12-14H2,1-4H3,(H,25,26)(H,27,28)/b6-5+,8-7+,11-9+/t15-,16+,18+,19-,23+/m0/s1
InChIKeyPNSRNDBLICHUMY-ZLIANRIHSA-N
XLogP4.22
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid with MolForge

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Related Compounds

(1R,4S,4aR,8aS)-2-formyl-1-hydroxy-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
CID 38357600
[(3S,3aR,6R,6aR)-6-hexa-2,4-dienoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hexa-2,4-dienoate
CID 90826132
(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) octa-2,4,6-trienoate
CID 75007145
[4-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexyl] (2E,4E)-hexa-2,4-dienoate
CID 74220898
2-(4-methoxy-6,6,9a-trimethyl-5-octa-2,4,6-trienoyloxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl)pentanedioic acid
CID 78151406
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate
CID 101447109
[(1R,4aS,4bR,8aS,9R,10aS)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 102497675
(3R,3aS,7aS)-3,3a,7,7-tetramethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-ol
CID 90388891
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate
CID 169492419
[(5R,5aR,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate
CID 51693294
(2-methylcyclohexyl) (E)-but-2-enoate
CID 130359128
carboxy (2E,4E)-hexa-2,4-dienoate;cerium
CID 175593072

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid (CID 38354064) is (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid is C/C=C/C=C/C=C/C(=O)O[C@@H]1C[C@H](C(=O)O)[C@H](C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid?
The InChIKey is PNSRNDBLICHUMY-ZLIANRIHSA-N. The full InChI is InChI=1S/C23H32O6/c1-5-6-7-8-9-11-17(24)29-16-14-15(20(25)26)18(21(27)28)23(4)13-10-12-22(2,3)19(16)23/h5-9,11,15-16,18-19H,10,12-14H2,1-4H3,(H,25,26)(H,27,28)/b6-5+,8-7+,11-9+/t15-,16+,18+,19-,23+/m0/s1.
What are the key properties of (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid?
(1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid has a molecular weight of 404.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,4aS,8aS)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1,2,3,4,4a,6,7,8-octahydronaphthalene-1,2-dicarboxylic acid is sourced from PubChem (CID 38354064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).