(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H36ClNO5 — CID 23946356

IUPAC(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C27H36ClNO5/c1-5-6-16(11-17-8-9-18(31)12-22(17)28)7-10-23(32)24-19(15(2)3)13-20-25(21(24)14-30)27(34)29(4)26(20)33/h8-9,11-12,15,20-21,23,25,30-32H,5-7,10,13-14H2,1-4H3/b16-11+/t20-,21+,23-,25-/m1/s1
InChIKeyQIMSUDPATIAVRY-OCJPHPMISA-N
MW490.04 g/mol
LogP4.57
Rot. Bonds9

About (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23946356) has the molecular formula C27H36ClNO5 and a molecular weight of 490.04 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23946356
Molecular FormulaC27H36ClNO5
Molecular Weight490.04 g/mol
Exact Mass489.23
IUPAC Name(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C27H36ClNO5/c1-5-6-16(11-17-8-9-18(31)12-22(17)28)7-10-23(32)24-19(15(2)3)13-20-25(21(24)14-30)27(34)29(4)26(20)33/h8-9,11-12,15,20-21,23,25,30-32H,5-7,10,13-14H2,1-4H3/b16-11+/t20-,21+,23-,25-/m1/s1
InChIKeyQIMSUDPATIAVRY-OCJPHPMISA-N
XLogP4.57
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.04
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-2-cyclohexyl-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890383
(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-6-methyl-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918396
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890384
(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918391
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-6-propan-2-yl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918313
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918375
(3aS,4R,7aR)-2-cyclohexyl-5-[(1R,4E)-1-hydroxy-4-[(3-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974250
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918408
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]heptyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23834329
6-[(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23974383
(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805426
(3aS,4R,7aR)-5-[(E,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918392

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23946356) is (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1ccc(O)cc1Cl)CC[C@@H](O)C1=C(C(C)C)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QIMSUDPATIAVRY-OCJPHPMISA-N. The full InChI is InChI=1S/C27H36ClNO5/c1-5-6-16(11-17-8-9-18(31)12-22(17)28)7-10-23(32)24-19(15(2)3)13-20-25(21(24)14-30)27(34)29(4)26(20)33/h8-9,11-12,15,20-21,23,25,30-32H,5-7,10,13-14H2,1-4H3/b16-11+/t20-,21+,23-,25-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 490.04 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(1R,4E)-4-[(2-chloro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-2-methyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23946356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).