(2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid

C26H36O4 — CID 90644860

IUPAC(2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
SMILESC=C1[C@@H]2C(C)=C[C@@H]3CC(C)=CC[C@H]3[C@@H]2[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]1[C@H](C)CC
InChIInChI=1S/C26H36O4/c1-6-16(3)26-18(5)23-17(4)14-19-13-15(2)11-12-20(19)24(23)25(29)21(30-26)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-26,29H,5-6,12-13H2,1-4H3,(H,27,28)/b9-7+,10-8+/t16-,19+,20-,21-,23+,24+,25-,26-/m1/s1
InChIKeyLBYDPIJWXFEKAF-HVTBUZGZSA-N
MW412.57 g/mol
LogP5.08
Rot. Bonds5

About (2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid

(2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid (PubChem CID 90644860) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
PubChem CID90644860
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
SMILESC=C1[C@@H]2C(C)=C[C@@H]3CC(C)=CC[C@H]3[C@@H]2[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]1[C@H](C)CC
InChIInChI=1S/C26H36O4/c1-6-16(3)26-18(5)23-17(4)14-19-13-15(2)11-12-20(19)24(23)25(29)21(30-26)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-26,29H,5-6,12-13H2,1-4H3,(H,27,28)/b9-7+,10-8+/t16-,19+,20-,21-,23+,24+,25-,26-/m1/s1
InChIKeyLBYDPIJWXFEKAF-HVTBUZGZSA-N
XLogP5.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid (CID 90644860) is (2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid is C=C1[C@@H]2C(C)=C[C@@H]3CC(C)=CC[C@H]3[C@@H]2[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]1[C@H](C)CC.
What is the InChIKey of (2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
The InChIKey is LBYDPIJWXFEKAF-HVTBUZGZSA-N. The full InChI is InChI=1S/C26H36O4/c1-6-16(3)26-18(5)23-17(4)14-19-13-15(2)11-12-20(19)24(23)25(29)21(30-26)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-26,29H,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,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid has a molecular weight of 412.57 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 90644860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).