3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate

C26H34O5 — CID 23265627

IUPAC3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
SMILESCC(=O)OCCCC1C(=C(C)C)CCC(C)C1(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C26H34O5/c1-17(2)22-12-8-18(3)26(5,23(22)7-6-14-29-19(4)27)16-30-21-11-9-20-10-13-25(28)31-24(20)15-21/h9-11,13,15,18,23H,6-8,12,14,16H2,1-5H3
InChIKeyRXZXZUBVBUVUGS-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.90
Rot. Bonds7

About 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate

3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate (PubChem CID 23265627) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate.

Molecular Properties

Compound Name3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
PubChem CID23265627
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
SMILESCC(=O)OCCCC1C(=C(C)C)CCC(C)C1(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C26H34O5/c1-17(2)22-12-8-18(3)26(5,23(22)7-6-14-29-19(4)27)16-30-21-11-9-20-10-13-25(28)31-24(20)15-21/h9-11,13,15,18,23H,6-8,12,14,16H2,1-5H3
InChIKeyRXZXZUBVBUVUGS-UHFFFAOYSA-N
XLogP5.90
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide
CID 46219869
[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoate
CID 4203035
7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one
CID 163189592
3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid
CID 23267023
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
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
4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate
CID 11874844
ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
CID 122148536
7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616
[(2S)-2-hydroxy-2-methyl-4-(2-oxochromen-7-yl)oxybutyl] acetate
CID 58868597
(Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid
CID 163193804
ethyl (4R)-4-methyl-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571235

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate?
The IUPAC name of 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate (CID 23265627) is 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate.
What is the SMILES notation for 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate?
The canonical SMILES for 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate is CC(=O)OCCCC1C(=C(C)C)CCC(C)C1(C)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate?
The InChIKey is RXZXZUBVBUVUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-17(2)22-12-8-18(3)26(5,23(22)7-6-14-29-19(4)27)16-30-21-11-9-20-10-13-25(28)31-24(20)15-21/h9-11,13,15,18,23H,6-8,12,14,16H2,1-5H3.
What are the key properties of 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate?
3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate has a molecular weight of 426.55 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate is sourced from PubChem (CID 23265627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).