[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate

C22H26O6 — CID 7858632

IUPAC[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H26O6/c1-13(2)16-9-8-14(3)10-19(16)27-20(23)12-26-21(24)17-11-15-6-4-5-7-18(15)28-22(17)25/h4-7,11,13-14,16,19H,8-10,12H2,1-3H3/t14-,16+,19+/m0/s1
InChIKeyMSAYJPPYSXYBQS-ZSZQSSIHSA-N
MW386.44 g/mol
LogP3.95
Rot. Bonds5

About [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 7858632) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID7858632
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H26O6/c1-13(2)16-9-8-14(3)10-19(16)27-20(23)12-26-21(24)17-11-15-6-4-5-7-18(15)28-22(17)25/h4-7,11,13-14,16,19H,8-10,12H2,1-3H3/t14-,16+,19+/m0/s1
InChIKeyMSAYJPPYSXYBQS-ZSZQSSIHSA-N
XLogP3.95
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
CID 4004911
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
CID 2382381
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 51671579
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3519179
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 7858632) is [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is MSAYJPPYSXYBQS-ZSZQSSIHSA-N. The full InChI is InChI=1S/C22H26O6/c1-13(2)16-9-8-14(3)10-19(16)27-20(23)12-26-21(24)17-11-15-6-4-5-7-18(15)28-22(17)25/h4-7,11,13-14,16,19H,8-10,12H2,1-3H3/t14-,16+,19+/m0/s1.
What are the key properties of [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 7858632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).