7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one

C22H26O3 — CID 167208005

IUPAC7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one
SMILESC=C1CCC2(C)CCCCC2C1COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C22H26O3/c1-15-10-12-22(2)11-4-3-5-19(22)18(15)14-24-17-8-6-16-7-9-21(23)25-20(16)13-17/h6-9,13,18-19H,1,3-5,10-12,14H2,2H3
InChIKeyDJODFADMSROROB-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.33
Rot. Bonds3

About 7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one

7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one (PubChem CID 167208005) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one
PubChem CID167208005
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one
SMILESC=C1CCC2(C)CCCCC2C1COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C22H26O3/c1-15-10-12-22(2)11-4-3-5-19(22)18(15)14-24-17-8-6-16-7-9-21(23)25-20(16)13-17/h6-9,13,18-19H,1,3-5,10-12,14H2,2H3
InChIKeyDJODFADMSROROB-UHFFFAOYSA-N
XLogP5.33
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one?
The IUPAC name of 7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one (CID 167208005) is 7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one.
What is the SMILES notation for 7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one?
The canonical SMILES for 7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one is C=C1CCC2(C)CCCCC2C1COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one?
The InChIKey is DJODFADMSROROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-15-10-12-22(2)11-4-3-5-19(22)18(15)14-24-17-8-6-16-7-9-21(23)25-20(16)13-17/h6-9,13,18-19H,1,3-5,10-12,14H2,2H3.
What are the key properties of 7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one?
7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one has a molecular weight of 338.45 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one is sourced from PubChem (CID 167208005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).