2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid

C17H22O5 — CID 11120330

IUPAC2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid
SMILESC[C@@H]1C[C@@](C)(CC(=O)O)O[C@@]1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22O5/c1-12-9-16(2,10-14(18)19)22-17(12,3)15(20)21-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,19)/t12-,16+,17-/m1/s1
InChIKeyZGIQOCSMPKXZOQ-OAUYIBNBSA-N
MW306.36 g/mol
LogP2.78
Rot. Bonds5

About 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid

2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid (PubChem CID 11120330) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid
PubChem CID11120330
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid
SMILESC[C@@H]1C[C@@](C)(CC(=O)O)O[C@@]1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22O5/c1-12-9-16(2,10-14(18)19)22-17(12,3)15(20)21-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,19)/t12-,16+,17-/m1/s1
InChIKeyZGIQOCSMPKXZOQ-OAUYIBNBSA-N
XLogP2.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid with MolForge

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Related Compounds

benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008
(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 134691754
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139967702
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl (3aS,7S,7aR)-7,7a-dimethyl-2-phenylselanyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 10993901
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
CID 10706467

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid (CID 11120330) is 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid is C[C@@H]1C[C@@](C)(CC(=O)O)O[C@@]1(C)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid?
The InChIKey is ZGIQOCSMPKXZOQ-OAUYIBNBSA-N. The full InChI is InChI=1S/C17H22O5/c1-12-9-16(2,10-14(18)19)22-17(12,3)15(20)21-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,19)/t12-,16+,17-/m1/s1.
What are the key properties of 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid?
2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5R)-2,4,5-trimethyl-5-phenylmethoxycarbonyloxolan-2-yl]acetic acid is sourced from PubChem (CID 11120330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).