(Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one

C36H37NO3 — CID 167031599

About (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one

(Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one (PubChem CID 167031599) has the molecular formula C36H37NO3 and a molecular weight of 531.70 g/mol. Its IUPAC name is (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one
• PubChem CID: 167031599
• Molecular Formula: C36H37NO3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.28
• IUPAC Name: (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one
• SMILES: C#C/C=C(\C=C/C)CC(=O)N1CC2C(C1)[C@](O)(c1ccccc1OC)CCC2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H37NO3/c1-4-14-27(15-5-2)24-34(38)37-25-31-32(26-37)36(39,30-20-12-13-21-33(30)40-3)23-22-35(31,28-16-8-6-9-17-28)29-18-10-7-11-19-29/h1,5-21,31-32,39H,22-26H2,2-3H3/b15-5-,27-14+/t31?,32?,36-/m1/s1
• InChIKey: YSFNEPSYGGEFJG-NLCDNCFLSA-N
• XLogP: 6.26
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one?

The IUPAC name of (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one (CID 167031599) is (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one.

What is the SMILES notation for (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one?

The canonical SMILES for (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one is C#C/C=C(\C=C/C)CC(=O)N1CC2C(C1)[C@](O)(c1ccccc1OC)CCC2(c1ccccc1)c1ccccc1.

What is the InChIKey of (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one?

The InChIKey is YSFNEPSYGGEFJG-NLCDNCFLSA-N. The full InChI is InChI=1S/C36H37NO3/c1-4-14-27(15-5-2)24-34(38)37-25-31-32(26-37)36(39,30-20-12-13-21-33(30)40-3)23-22-35(31,28-16-8-6-9-17-28)29-18-10-7-11-19-29/h1,5-21,31-32,39H,22-26H2,2-3H3/b15-5-,27-14+/t31?,32?,36-/m1/s1.

What are the key properties of (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one?

(Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one has a molecular weight of 531.70 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one is sourced from PubChem (CID 167031599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).