7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one

C26H32O6 — CID 162863758

IUPAC7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OCC1C(C)=CCC2C(C)(C)C(=O)CCC12C
InChIInChI=1S/C26H32O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h7-8,10,13,17,19H,9,11-12,14H2,1-6H3
InChIKeyNROVJRZLUVIXRD-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.17
Rot. Bonds5

About 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one

7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one (PubChem CID 162863758) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one.

Molecular Properties

Compound Name7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one
PubChem CID162863758
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OCC1C(C)=CCC2C(C)(C)C(=O)CCC12C
InChIInChI=1S/C26H32O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h7-8,10,13,17,19H,9,11-12,14H2,1-6H3
InChIKeyNROVJRZLUVIXRD-UHFFFAOYSA-N
XLogP5.17
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one?
The IUPAC name of 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one (CID 162863758) is 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one.
What is the SMILES notation for 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one?
The canonical SMILES for 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one is COc1cc2ccc(=O)oc2c(OC)c1OCC1C(C)=CCC2C(C)(C)C(=O)CCC12C.
What is the InChIKey of 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one?
The InChIKey is NROVJRZLUVIXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h7-8,10,13,17,19H,9,11-12,14H2,1-6H3.
What are the key properties of 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one?
7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one has a molecular weight of 440.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]-6,8-dimethoxychromen-2-one is sourced from PubChem (CID 162863758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).