(2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid

C23H35NO6 — CID 162650838

IUPAC(2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid
SMILESCC1=C[C@H](/C=C(\C)C[C@@H](O)[C@@H](O)/C=C/C(=O)O)[C@]2(O)C(=O)N[C@@H](CC(C)C)[C@@H]2[C@@H]1C
InChIInChI=1S/C23H35NO6/c1-12(2)8-17-21-15(5)14(4)11-16(23(21,30)22(29)24-17)9-13(3)10-19(26)18(25)6-7-20(27)28/h6-7,9,11-12,15-19,21,25-26,30H,8,10H2,1-5H3,(H,24,29)(H,27,28)/b7-6+,13-9+/t15-,16+,17+,18+,19-,21+,23-/m1/s1
InChIKeyRKLJPIHSUCRBKK-GLNNMULPSA-N
MW421.53 g/mol
LogP1.79
Rot. Bonds8

About (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid

(2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid (PubChem CID 162650838) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid.

Molecular Properties

Compound Name(2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid
PubChem CID162650838
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name(2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid
SMILESCC1=C[C@H](/C=C(\C)C[C@@H](O)[C@@H](O)/C=C/C(=O)O)[C@]2(O)C(=O)N[C@@H](CC(C)C)[C@@H]2[C@@H]1C
InChIInChI=1S/C23H35NO6/c1-12(2)8-17-21-15(5)14(4)11-16(23(21,30)22(29)24-17)9-13(3)10-19(26)18(25)6-7-20(27)28/h6-7,9,11-12,15-19,21,25-26,30H,8,10H2,1-5H3,(H,24,29)(H,27,28)/b7-6+,13-9+/t15-,16+,17+,18+,19-,21+,23-/m1/s1
InChIKeyRKLJPIHSUCRBKK-GLNNMULPSA-N
XLogP1.79
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid?
The IUPAC name of (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid (CID 162650838) is (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid.
What is the SMILES notation for (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid?
The canonical SMILES for (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid is CC1=C[C@H](/C=C(\C)C[C@@H](O)[C@@H](O)/C=C/C(=O)O)[C@]2(O)C(=O)N[C@@H](CC(C)C)[C@@H]2[C@@H]1C.
What is the InChIKey of (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid?
The InChIKey is RKLJPIHSUCRBKK-GLNNMULPSA-N. The full InChI is InChI=1S/C23H35NO6/c1-12(2)8-17-21-15(5)14(4)11-16(23(21,30)22(29)24-17)9-13(3)10-19(26)18(25)6-7-20(27)28/h6-7,9,11-12,15-19,21,25-26,30H,8,10H2,1-5H3,(H,24,29)(H,27,28)/b7-6+,13-9+/t15-,16+,17+,18+,19-,21+,23-/m1/s1.
What are the key properties of (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid?
(2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid has a molecular weight of 421.53 g/mol, XLogP of 1.79, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid is sourced from PubChem (CID 162650838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).