7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one

C24H30O4 — CID 22333162

IUPAC7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one
SMILESCC1C(=O)CCC2C1(C)CC[C@@H](C)[C@]2(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O4/c1-15-11-12-23(3)16(2)19(25)8-9-21(23)24(15,4)14-27-18-7-5-17-6-10-22(26)28-20(17)13-18/h5-7,10,13,15-16,21H,8-9,11-12,14H2,1-4H3/t15-,16?,21?,23?,24+/m1/s1
InChIKeyRMXJARGUSLRHBH-FBTLCAJVSA-N
MW382.50 g/mol
LogP5.23
Rot. Bonds3

About 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one

7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one (PubChem CID 22333162) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one
PubChem CID22333162
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one
SMILESCC1C(=O)CCC2C1(C)CC[C@@H](C)[C@]2(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O4/c1-15-11-12-23(3)16(2)19(25)8-9-21(23)24(15,4)14-27-18-7-5-17-6-10-22(26)28-20(17)13-18/h5-7,10,13,15-16,21H,8-9,11-12,14H2,1-4H3/t15-,16?,21?,23?,24+/m1/s1
InChIKeyRMXJARGUSLRHBH-FBTLCAJVSA-N
XLogP5.23
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one with MolForge

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Related Compounds

7-[(6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 73241696
3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid
CID 23267023
3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
CID 23265627
7-[[(2R,3S,4R,4aS,8R,8aS)-2-hydroxy-3,4a,8,8a-tetramethyl-7-oxo-2,3,4,5,6,8-hexahydrochromen-4-yl]methoxy]chromen-2-one
CID 162951057
3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide
CID 46219869
7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 163057636
4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate
CID 11874844
[(2S,4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 7002233
ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
CID 122148536
7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 3693531
[(2S,4aR,5R,6S,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11908388
7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
CID 7082842

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one (CID 22333162) is 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one is CC1C(=O)CCC2C1(C)CC[C@@H](C)[C@]2(C)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one?
The InChIKey is RMXJARGUSLRHBH-FBTLCAJVSA-N. The full InChI is InChI=1S/C24H30O4/c1-15-11-12-23(3)16(2)19(25)8-9-21(23)24(15,4)14-27-18-7-5-17-6-10-22(26)28-20(17)13-18/h5-7,10,13,15-16,21H,8-9,11-12,14H2,1-4H3/t15-,16?,21?,23?,24+/m1/s1.
What are the key properties of 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one?
7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one has a molecular weight of 382.50 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one is sourced from PubChem (CID 22333162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).