1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate

C19H26O5 — CID 158886602

IUPAC1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
SMILESCOC(=O)C[C@H](C(=O)OCc1ccccc1)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C19H26O5/c1-13-9-16(10-14(2)24-13)17(11-18(20)22-3)19(21)23-12-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t13-,14-,17+/m1/s1
InChIKeyJDSBUZDDJATDKJ-CPUCHLNUSA-N
MW334.41 g/mol
LogP3.11
Rot. Bonds6

About 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate

1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate (PubChem CID 158886602) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
PubChem CID158886602
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
SMILESCOC(=O)C[C@H](C(=O)OCc1ccccc1)C1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C19H26O5/c1-13-9-16(10-14(2)24-13)17(11-18(20)22-3)19(21)23-12-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t13-,14-,17+/m1/s1
InChIKeyJDSBUZDDJATDKJ-CPUCHLNUSA-N
XLogP3.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]propan-2-yl]carbamate
CID 123647814
benzyl N-[(2S)-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-hydroxypropan-2-yl]carbamate
CID 123257950
benzyl 2-[(2S)-2,6-dimethylmorpholin-4-yl]-2-methylpropanoate
CID 134421625
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl 2-(methoxycarbonylamino)-2-(8-oxabicyclo[3.2.1]octan-3-yl)acetate
CID 123278587
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
CID 86280207
1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
CID 164888054
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate?
The IUPAC name of 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate (CID 158886602) is 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate is COC(=O)C[C@H](C(=O)OCc1ccccc1)C1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate?
The InChIKey is JDSBUZDDJATDKJ-CPUCHLNUSA-N. The full InChI is InChI=1S/C19H26O5/c1-13-9-16(10-14(2)24-13)17(11-18(20)22-3)19(21)23-12-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t13-,14-,17+/m1/s1.
What are the key properties of 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate?
1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate has a molecular weight of 334.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate is sourced from PubChem (CID 158886602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).