6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol

C25H34O4 — CID 163653111

About 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol

6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol (PubChem CID 163653111) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol.

Molecular Properties

• Compound Name: 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol
• PubChem CID: 163653111
• Molecular Formula: C25H34O4
• Molecular Weight: 398.54 g/mol
• Exact Mass: 398.25
• IUPAC Name: 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol
• SMILES: CCCCCOC1=CCC(C2COc3c(ccc4c3CCC(C)(C)O4)C2)C(O)=C1
• InChI: InChI=1S/C25H34O4/c1-4-5-6-13-27-19-8-9-20(22(26)15-19)18-14-17-7-10-23-21(24(17)28-16-18)11-12-25(2,3)29-23/h7-8,10,15,18,20,26H,4-6,9,11-14,16H2,1-3H3
• InChIKey: INXHLIWVQMGAML-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
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 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol?

The IUPAC name of 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol (CID 163653111) is 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol.

What is the SMILES notation for 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol?

The canonical SMILES for 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol is CCCCCOC1=CCC(C2COc3c(ccc4c3CCC(C)(C)O4)C2)C(O)=C1.

What is the InChIKey of 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol?

The InChIKey is INXHLIWVQMGAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-4-5-6-13-27-19-8-9-20(22(26)15-19)18-14-17-7-10-23-21(24(17)28-16-18)11-12-25(2,3)29-23/h7-8,10,15,18,20,26H,4-6,9,11-14,16H2,1-3H3.

What are the key properties of 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol?

6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol has a molecular weight of 398.54 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-3-pentoxycyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 163653111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).