2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione

C28H34O8 — CID 18348672

IUPAC2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione
SMILESCOC1=C(OC)C(=O)C2=C(CC(CCCCCCC3CC4=C(C3)C(=O)C(OC)=C(OC)C4=O)C2)C1=O
InChIInChI=1S/C28H34O8/c1-33-25-21(29)17-11-15(12-18(17)22(30)26(25)34-2)9-7-5-6-8-10-16-13-19-20(14-16)24(32)28(36-4)27(35-3)23(19)31/h15-16H,5-14H2,1-4H3
InChIKeyKSPGAQVKBHGQLV-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.05
Rot. Bonds11

About 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione

2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione (PubChem CID 18348672) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione.

Molecular Properties

Compound Name2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione
PubChem CID18348672
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione
SMILESCOC1=C(OC)C(=O)C2=C(CC(CCCCCCC3CC4=C(C3)C(=O)C(OC)=C(OC)C4=O)C2)C1=O
InChIInChI=1S/C28H34O8/c1-33-25-21(29)17-11-15(12-18(17)22(30)26(25)34-2)9-7-5-6-8-10-16-13-19-20(14-16)24(32)28(36-4)27(35-3)23(19)31/h15-16H,5-14H2,1-4H3
InChIKeyKSPGAQVKBHGQLV-UHFFFAOYSA-N
XLogP4.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione?
The IUPAC name of 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione (CID 18348672) is 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione.
What is the SMILES notation for 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione?
The canonical SMILES for 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione is COC1=C(OC)C(=O)C2=C(CC(CCCCCCC3CC4=C(C3)C(=O)C(OC)=C(OC)C4=O)C2)C1=O.
What is the InChIKey of 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione?
The InChIKey is KSPGAQVKBHGQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8/c1-33-25-21(29)17-11-15(12-18(17)22(30)26(25)34-2)9-7-5-6-8-10-16-13-19-20(14-16)24(32)28(36-4)27(35-3)23(19)31/h15-16H,5-14H2,1-4H3.
What are the key properties of 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione?
2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione has a molecular weight of 498.57 g/mol, XLogP of 4.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)hexyl]-5,6-dimethoxy-2,3-dihydro-1H-indene-4,7-dione is sourced from PubChem (CID 18348672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).