(2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid

C26H36O5 — CID 90644861

IUPAC(2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
SMILESC=C1[C@@H]([C@H](C)CC)O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@@]12O
InChIInChI=1S/C26H36O5/c1-6-16(3)25-18(5)26(30)17(4)14-19-13-15(2)11-12-20(19)23(26)24(29)21(31-25)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-25,29-30H,5-6,12-13H2,1-4H3,(H,27,28)/b9-7+,10-8+/t16-,19+,20-,21-,23-,24-,25-,26-/m1/s1
InChIKeyRNNQLHOUBURQQV-LJTYFLQPSA-N
MW428.57 g/mol
LogP4.19
Rot. Bonds5

About (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid

(2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid (PubChem CID 90644861) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
PubChem CID90644861
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
SMILESC=C1[C@@H]([C@H](C)CC)O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@@]12O
InChIInChI=1S/C26H36O5/c1-6-16(3)25-18(5)26(30)17(4)14-19-13-15(2)11-12-20(19)23(26)24(29)21(31-25)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-25,29-30H,5-6,12-13H2,1-4H3,(H,27,28)/b9-7+,10-8+/t16-,19+,20-,21-,23-,24-,25-,26-/m1/s1
InChIKeyRNNQLHOUBURQQV-LJTYFLQPSA-N
XLogP4.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid (CID 90644861) is (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid is C=C1[C@@H]([C@H](C)CC)O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@@]12O.
What is the InChIKey of (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
The InChIKey is RNNQLHOUBURQQV-LJTYFLQPSA-N. The full InChI is InChI=1S/C26H36O5/c1-6-16(3)25-18(5)26(30)17(4)14-19-13-15(2)11-12-20(19)23(26)24(29)21(31-25)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-25,29-30H,5-6,12-13H2,1-4H3,(H,27,28)/b9-7+,10-8+/t16-,19+,20-,21-,23-,24-,25-,26-/m1/s1.
What are the key properties of (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid has a molecular weight of 428.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2R,4R,5aR,7aR,11aR,11bR)-4-[(2R)-butan-2-yl]-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 90644861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).