3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid

C27H32O3 — CID 70183794

About 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid

3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid (PubChem CID 70183794) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid
• PubChem CID: 70183794
• Molecular Formula: C27H32O3
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.24
• IUPAC Name: 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid
• SMILES: Cc1cc2c(cc1C1(c3cc(C=CC(=O)O)ccc3O)CC1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C27H32O3/c1-17-14-20-21(26(4,5)11-10-25(20,2)3)16-19(17)27(12-13-27)22-15-18(6-8-23(22)28)7-9-24(29)30/h6-9,14-16,28H,10-13H2,1-5H3,(H,29,30)
• InChIKey: UPHWGTXEBBJVLD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid (CID 70183794) is 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid is Cc1cc2c(cc1C1(c3cc(C=CC(=O)O)ccc3O)CC1)C(C)(C)CCC2(C)C.

What is the InChIKey of 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid?

The InChIKey is UPHWGTXEBBJVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c1-17-14-20-21(26(4,5)11-10-25(20,2)3)16-19(17)27(12-13-27)22-15-18(6-8-23(22)28)7-9-24(29)30/h6-9,14-16,28H,10-13H2,1-5H3,(H,29,30).

What are the key properties of 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid?

3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid has a molecular weight of 404.55 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70183794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).