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

C24H28O4 — CID 3108117

IUPAC7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
SMILESCC1=CCC2C(C)(C)C(=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3
InChIKeyVPAXJOUATWLOPR-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.15
Rot. Bonds3

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

7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one (PubChem CID 3108117) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
PubChem CID3108117
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
SMILESCC1=CCC2C(C)(C)C(=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3
InChIKeyVPAXJOUATWLOPR-UHFFFAOYSA-N
XLogP5.15
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]chromen-2-one?
The IUPAC name of 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one (CID 3108117) is 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-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]chromen-2-one?
The canonical SMILES for 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one is CC1=CCC2C(C)(C)C(=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one?
The InChIKey is VPAXJOUATWLOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3.
What are the key properties of 7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one?
7-[(2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one has a molecular weight of 380.48 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]chromen-2-one is sourced from PubChem (CID 3108117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).