(4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one

C21H30O3 — CID 10404398

IUPAC(4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1Cc1ccccc1
InChIInChI=1S/C21H30O3/c1-14(2)18-10-9-15(3)11-19(18)23-21-17(13-20(22)24-21)12-16-7-5-4-6-8-16/h4-8,14-15,17-19,21H,9-13H2,1-3H3/t15-,17-,18+,19-,21-/m1/s1
InChIKeyBCOMQGCWVJFWLM-PEVLUNPASA-N
MW330.47 g/mol
LogP4.60
Rot. Bonds5

About (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one

(4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one (PubChem CID 10404398) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
PubChem CID10404398
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1Cc1ccccc1
InChIInChI=1S/C21H30O3/c1-14(2)18-10-9-15(3)11-19(18)23-21-17(13-20(22)24-21)12-16-7-5-4-6-8-16/h4-8,14-15,17-19,21H,9-13H2,1-3H3/t15-,17-,18+,19-,21-/m1/s1
InChIKeyBCOMQGCWVJFWLM-PEVLUNPASA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one with MolForge

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Related Compounds

(-)-Menthyl phenylacetate
CID 9993505
(5-Methyl-2-propan-2-ylcyclohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 68122021
(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
2-Isopropyl-5-methylcyclohexyl phenylacetate
CID 102567
(1R,3aR,8aS,9S,9aS)-1-methyl-9-[(E)-2-phenylethenyl]-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 44432695
(1R,3aR,8aS,9S,9aS)-1-methyl-9-[(E)-2-(3-methylphenyl)ethenyl]-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 44432696
(3R,4R)-4-benzyl-3-[(3-methylphenyl)methyl]oxolan-2-one
CID 137634709
(3R,4R)-4-benzyl-3-[(4-methylphenyl)methyl]oxolan-2-one
CID 137636216
(3R,4R)-4-benzyl-3-[(2-methylphenyl)methyl]oxolan-2-one
CID 137640342
(3R,4R)-3-[(4-iodophenyl)methyl]-4-[(4-methylphenyl)methyl]oxolan-2-one
CID 156011106
3-Benzyl-5-methyltetrahydrofuran-2-one
CID 590494
2,3-Dibenzylbutyrolactone
CID 14546897

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
The IUPAC name of (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one (CID 10404398) is (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one.
What is the SMILES notation for (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
The canonical SMILES for (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1Cc1ccccc1.
What is the InChIKey of (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
The InChIKey is BCOMQGCWVJFWLM-PEVLUNPASA-N. The full InChI is InChI=1S/C21H30O3/c1-14(2)18-10-9-15(3)11-19(18)23-21-17(13-20(22)24-21)12-16-7-5-4-6-8-16/h4-8,14-15,17-19,21H,9-13H2,1-3H3/t15-,17-,18+,19-,21-/m1/s1.
What are the key properties of (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
(4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one has a molecular weight of 330.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one is sourced from PubChem (CID 10404398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).