4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one

C27H41NO4 — CID 12800743

About 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one

4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one (PubChem CID 12800743) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one
• PubChem CID: 12800743
• Molecular Formula: C27H41NO4
• Molecular Weight: 443.63 g/mol
• Exact Mass: 443.30
• IUPAC Name: 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one
• SMILES: CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(C(=O)CCCO)CC1
• InChI: InChI=1S/C27H41NO4/c1-6-7-8-10-18(2)19(3)20-15-23(30)26-21-17-28(25(31)11-9-14-29)13-12-22(21)27(4,5)32-24(26)16-20/h15-16,18-19,29-30H,6-14,17H2,1-5H3
• InChIKey: OPSFDILCXAIBDK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one?

The IUPAC name of 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one (CID 12800743) is 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one.

What is the SMILES notation for 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one?

The canonical SMILES for 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one is CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(C(=O)CCCO)CC1.

What is the InChIKey of 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one?

The InChIKey is OPSFDILCXAIBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO4/c1-6-7-8-10-18(2)19(3)20-15-23(30)26-21-17-28(25(31)11-9-14-29)13-12-22(21)27(4,5)32-24(26)16-20/h15-16,18-19,29-30H,6-14,17H2,1-5H3.

What are the key properties of 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one?

4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one has a molecular weight of 443.63 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butan-1-one is sourced from PubChem (CID 12800743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).