2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate

C30H36O5 — CID 118465234

About 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate

2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 118465234) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate
• PubChem CID: 118465234
• Molecular Formula: C30H36O5
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.26
• IUPAC Name: 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(C(=O)OCCc2ccccc2)=C(CCCCC)C(=O)C1=O
• InChI: InChI=1S/C30H36O5/c1-5-6-8-13-23-26(30(34)35-17-16-21-11-9-7-10-12-21)28(32)25(29(33)27(23)31)24-18-20(4)14-15-22(24)19(2)3/h7,9-12,18,22,24,32H,2,5-6,8,13-17H2,1,3-4H3/t22-,24+/m0/s1
• InChIKey: PXQUJLGQMJZQOQ-LADGPHEKSA-N
• XLogP: 6.16
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate?

The IUPAC name of 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate (CID 118465234) is 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate.

What is the SMILES notation for 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate?

The canonical SMILES for 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(C(=O)OCCc2ccccc2)=C(CCCCC)C(=O)C1=O.

What is the InChIKey of 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate?

The InChIKey is PXQUJLGQMJZQOQ-LADGPHEKSA-N. The full InChI is InChI=1S/C30H36O5/c1-5-6-8-13-23-26(30(34)35-17-16-21-11-9-7-10-12-21)28(32)25(29(33)27(23)31)24-18-20(4)14-15-22(24)19(2)3/h7,9-12,18,22,24,32H,2,5-6,8,13-17H2,1,3-4H3/t22-,24+/m0/s1.

What are the key properties of 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate?

2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl 6-hydroxy-5-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,4-dioxo-2-pentylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 118465234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).