2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate

C17H22O6 — CID 135013218

IUPAC2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
SMILESCOCO[C@@H]1C[C@H](C(=O)OC)[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H22O6/c1-20-11-23-13-8-14(16(18)21-2)15(9-13)17(19)22-10-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyVQDBJTPJKILCNZ-QLFBSQMISA-N
MW322.36 g/mol
LogP1.92
Rot. Bonds7

About 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate

2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate (PubChem CID 135013218) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
PubChem CID135013218
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
SMILESCOCO[C@@H]1C[C@H](C(=O)OC)[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H22O6/c1-20-11-23-13-8-14(16(18)21-2)15(9-13)17(19)22-10-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyVQDBJTPJKILCNZ-QLFBSQMISA-N
XLogP1.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
(2R,4S,6S)-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 11795088
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
ethyl (1R,2S,4S)-4-(methoxymethoxy)-2-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentane-1-carboxylate
CID 10862358
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
3-O-benzyl 2-O-methyl (2S,3S)-5-formyloxolane-2,3-dicarboxylate
CID 58431276
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate (CID 135013218) is 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate is COCO[C@@H]1C[C@H](C(=O)OC)[C@H](C(=O)OCc2ccccc2)C1.
What is the InChIKey of 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate?
The InChIKey is VQDBJTPJKILCNZ-QLFBSQMISA-N. The full InChI is InChI=1S/C17H22O6/c1-20-11-23-13-8-14(16(18)21-2)15(9-13)17(19)22-10-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14+,15-/m1/s1.
What are the key properties of 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate?
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 135013218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).