8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one

C28H32O5 — CID 3768048

IUPAC8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one
SMILESCOc1ccc(C=C2CCC3(CC4CCCCC4(O)OC3c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C28H32O5/c1-31-23-10-6-19(7-11-23)17-21-14-16-27(25(21)29)18-22-5-3-4-15-28(22,30)33-26(27)20-8-12-24(32-2)13-9-20/h6-13,17,22,26,30H,3-5,14-16,18H2,1-2H3
InChIKeyLHZZMHLXKOFUGQ-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.48
Rot. Bonds4

About 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one

8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one (PubChem CID 3768048) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one.

Molecular Properties

Compound Name8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one
PubChem CID3768048
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one
SMILESCOc1ccc(C=C2CCC3(CC4CCCCC4(O)OC3c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C28H32O5/c1-31-23-10-6-19(7-11-23)17-21-14-16-27(25(21)29)18-22-5-3-4-15-28(22,30)33-26(27)20-8-12-24(32-2)13-9-20/h6-13,17,22,26,30H,3-5,14-16,18H2,1-2H3
InChIKeyLHZZMHLXKOFUGQ-UHFFFAOYSA-N
XLogP5.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one?
The IUPAC name of 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one (CID 3768048) is 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one.
What is the SMILES notation for 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one?
The canonical SMILES for 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one is COc1ccc(C=C2CCC3(CC4CCCCC4(O)OC3c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one?
The InChIKey is LHZZMHLXKOFUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O5/c1-31-23-10-6-19(7-11-23)17-21-14-16-27(25(21)29)18-22-5-3-4-15-28(22,30)33-26(27)20-8-12-24(32-2)13-9-20/h6-13,17,22,26,30H,3-5,14-16,18H2,1-2H3.
What are the key properties of 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one?
8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one has a molecular weight of 448.56 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-hydroxy-2-(4-methoxyphenyl)-5'-[(4-methoxyphenyl)methylidene]spiro[4,4a,5,6,7,8-hexahydro-2H-chromene-3,2'-cyclopentane]-1'-one is sourced from PubChem (CID 3768048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).