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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Related Compounds

3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1187308
2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 4974144
1-ethoxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 701957
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 3833014
1-[2-(3-methoxyphenyl)-2-oxoethoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 4914746
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
7,9-bis(2-oxopropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2277193
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide
CID 11904745
2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]benzamide
CID 4893603
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 4911782
5-methyl-4-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 1312855

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).