2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one

C20H18O3 — CID 68706233

IUPAC2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one
SMILESC=C1CC2C(=O)Oc3ccc(OCc4ccccc4)cc3C2C1
InChIInChI=1S/C20H18O3/c1-13-9-16-17-11-15(22-12-14-5-3-2-4-6-14)7-8-19(17)23-20(21)18(16)10-13/h2-8,11,16,18H,1,9-10,12H2
InChIKeyDFCXKPMEXOJWRY-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.23
Rot. Bonds3

About 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one

2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one (PubChem CID 68706233) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one
PubChem CID68706233
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one
SMILESC=C1CC2C(=O)Oc3ccc(OCc4ccccc4)cc3C2C1
InChIInChI=1S/C20H18O3/c1-13-9-16-17-11-15(22-12-14-5-3-2-4-6-14)7-8-19(17)23-20(21)18(16)10-13/h2-8,11,16,18H,1,9-10,12H2
InChIKeyDFCXKPMEXOJWRY-UHFFFAOYSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9bS)-8-(methoxymethoxy)-2-methylidene-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one
CID 89012038
5-phenylmethoxy-3H-1-benzofuran-2-one
CID 50887902
(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 79014406
4-phenylmethoxypyran-2-one
CID 16637546
2-(6-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 11948118
[2-(2-methylidene-5-phenylmethoxy-3H-1-benzofuran-3-yl)pyrimidin-4-yl]methanol
CID 175962363
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one
CID 19600716
3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
CID 563751
(1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one
CID 170706758
(3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene
CID 91206033
(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
CID 134938886

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one?
The IUPAC name of 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one (CID 68706233) is 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one.
What is the SMILES notation for 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one?
The canonical SMILES for 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one is C=C1CC2C(=O)Oc3ccc(OCc4ccccc4)cc3C2C1.
What is the InChIKey of 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one?
The InChIKey is DFCXKPMEXOJWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-13-9-16-17-11-15(22-12-14-5-3-2-4-6-14)7-8-19(17)23-20(21)18(16)10-13/h2-8,11,16,18H,1,9-10,12H2.
What are the key properties of 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one?
2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one has a molecular weight of 306.36 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one is sourced from PubChem (CID 68706233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).