[(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate

C24H30O5 — CID 162929416

IUPAC[(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)C1(C)C
InChIInChI=1S/C24H30O5/c1-6-15(2)23(26)29-21-11-7-16(3)19(24(21,4)5)14-27-18-10-8-17-9-12-22(25)28-20(17)13-18/h7-10,12-13,15,19,21H,6,11,14H2,1-5H3/t15-,19+,21-/m1/s1
InChIKeyIZBATAZTWSFDPS-MFMILTCTSA-N
MW398.50 g/mol
LogP5.12
Rot. Bonds6

About [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate

[(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate (PubChem CID 162929416) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate
PubChem CID162929416
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)C1(C)C
InChIInChI=1S/C24H30O5/c1-6-15(2)23(26)29-21-11-7-16(3)19(24(21,4)5)14-27-18-10-8-17-9-12-22(25)28-20(17)13-18/h7-10,12-13,15,19,21H,6,11,14H2,1-5H3/t15-,19+,21-/m1/s1
InChIKeyIZBATAZTWSFDPS-MFMILTCTSA-N
XLogP5.12
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 3693531
3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
CID 11873287
7-[[(1R,4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
CID 6572108
7-[[(1R,4aS,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
CID 70698288
[(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 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
[(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-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 95796277
7-[[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 42648574
7-[[(1S,2S,4aR,6S,8aR)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 163037692
7-[[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 40535656

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate (CID 162929416) is [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)C1(C)C.
What is the InChIKey of [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
The InChIKey is IZBATAZTWSFDPS-MFMILTCTSA-N. The full InChI is InChI=1S/C24H30O5/c1-6-15(2)23(26)29-21-11-7-16(3)19(24(21,4)5)14-27-18-10-8-17-9-12-22(25)28-20(17)13-18/h7-10,12-13,15,19,21H,6,11,14H2,1-5H3/t15-,19+,21-/m1/s1.
What are the key properties of [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate?
[(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate has a molecular weight of 398.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162929416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).