9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C25H28O4 — CID 4245262

IUPAC9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1cc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C25H28O4/c1-14-5-20(23-18-3-2-4-19(18)24(27)29-21(23)6-14)28-13-22(26)25-10-15-7-16(11-25)9-17(8-15)12-25/h5-6,15-17H,2-4,7-13H2,1H3
InChIKeyTYSJVFDRJWHSGP-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.75
Rot. Bonds4

About 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 4245262) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID4245262
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESCc1cc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c2c3c(c(=O)oc2c1)CCC3
InChIInChI=1S/C25H28O4/c1-14-5-20(23-18-3-2-4-19(18)24(27)29-21(23)6-14)28-13-22(26)25-10-15-7-16(11-25)9-17(8-15)12-25/h5-6,15-17H,2-4,7-13H2,1H3
InChIKeyTYSJVFDRJWHSGP-UHFFFAOYSA-N
XLogP4.75
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 4245262) is 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1cc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c2c3c(c(=O)oc2c1)CCC3.
What is the InChIKey of 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is TYSJVFDRJWHSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-14-5-20(23-18-3-2-4-19(18)24(27)29-21(23)6-14)28-13-22(26)25-10-15-7-16(11-25)9-17(8-15)12-25/h5-6,15-17H,2-4,7-13H2,1H3.
What are the key properties of 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 392.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 4245262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).