(3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one

C22H32O3 — CID 10450210

IUPAC(3R,4R,5R)-4-benzyl-3-methyl-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@H](C)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H32O3/c1-14(2)18-11-10-15(3)12-20(18)24-22-19(16(4)21(23)25-22)13-17-8-6-5-7-9-17/h5-9,14-16,18-20,22H,10-13H2,1-4H3/t15-,16-,18+,19-,20-,22-/m1/s1
InChIKeyFSWWKHWJZCQHCD-MSGBQLMNSA-N
MW344.50 g/mol
LogP4.84
Rot. Bonds5

About (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one

(3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one (PubChem CID 10450210) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
PubChem CID10450210
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(3R,4R,5R)-4-benzyl-3-methyl-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@H](C)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H32O3/c1-14(2)18-11-10-15(3)12-20(18)24-22-19(16(4)21(23)25-22)13-17-8-6-5-7-9-17/h5-9,14-16,18-20,22H,10-13H2,1-4H3/t15-,16-,18+,19-,20-,22-/m1/s1
InChIKeyFSWWKHWJZCQHCD-MSGBQLMNSA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one with MolForge

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Launch Full Analysis

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
(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
2,3-Dibenzylbutyrolactone
CID 14546897
US10336684, Example 3
CID 132129969
2-Phenyl-propionic acid 2-isopropyl-5-methyl-cyclohexyl ester
CID 3398613
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate
CID 164676063

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
The IUPAC name of (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one (CID 10450210) is (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one.
What is the SMILES notation for (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
The canonical SMILES for (3R,4R,5R)-4-benzyl-3-methyl-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@H](C)[C@H]1Cc1ccccc1.
What is the InChIKey of (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
The InChIKey is FSWWKHWJZCQHCD-MSGBQLMNSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)18-11-10-15(3)12-20(18)24-22-19(16(4)21(23)25-22)13-17-8-6-5-7-9-17/h5-9,14-16,18-20,22H,10-13H2,1-4H3/t15-,16-,18+,19-,20-,22-/m1/s1.
What are the key properties of (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
(3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one has a molecular weight of 344.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one is sourced from PubChem (CID 10450210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).