3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate

C24H27O5- — CID 11873287

IUPAC3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@@]1(C)CCC(=O)[O-]
InChIInChI=1S/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h5-8,10,13,19-20H,1,9,11-12,14H2,2-4H3,(H,25,26)/p-1/t19-,20-,24-/m0/s1
InChIKeyDRASTJFRZGDAQT-SKPFHBQLSA-M
MW395.48 g/mol
LogP3.87
Rot. Bonds7

About 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate

3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate (PubChem CID 11873287) has the molecular formula C24H27O5- and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate.

Molecular Properties

Compound Name3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
PubChem CID11873287
Molecular FormulaC24H27O5-
Molecular Weight395.48 g/mol
Exact Mass395.19
IUPAC Name3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@@]1(C)CCC(=O)[O-]
InChIInChI=1S/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h5-8,10,13,19-20H,1,9,11-12,14H2,2-4H3,(H,25,26)/p-1/t19-,20-,24-/m0/s1
InChIKeyDRASTJFRZGDAQT-SKPFHBQLSA-M
XLogP3.87
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.87
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'}

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Related Compounds

[(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1R,2S,6R)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
CID 124904215
7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 3693531
[(1R,5S)-4,6,6-trimethyl-5-[(2-oxochromen-7-yl)oxymethyl]cyclohex-3-en-1-yl] (2R)-2-methylbutanoate
CID 162929416
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate
CID 11874844
dimethylazanium;2-(2-oxochromen-7-yl)oxyacetate
CID 139081078
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
7-[(4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
CID 85433038
[(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 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate?
The IUPAC name of 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) is 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate.
What is the SMILES notation for 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate?
The canonical SMILES for 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate is C=C(C)[C@@H]1CC=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@@]1(C)CCC(=O)[O-].
What is the InChIKey of 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate?
The InChIKey is DRASTJFRZGDAQT-SKPFHBQLSA-M. The full InChI is InChI=1S/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h5-8,10,13,19-20H,1,9,11-12,14H2,2-4H3,(H,25,26)/p-1/t19-,20-,24-/m0/s1.
What are the key properties of 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate?
3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate has a molecular weight of 395.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,6S)-1,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate is sourced from PubChem (CID 11873287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).