dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate

C16H26O6 — CID 139250910

IUPACdipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate
SMILES[2H][C@H](OC(C)=O)[C@H]1CCCC1(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H26O6/c1-10(2)21-14(18)16(15(19)22-11(3)4)8-6-7-13(16)9-20-12(5)17/h10-11,13H,6-9H2,1-5H3/t13-/m1/s1/i9D/t9-,13+/m0
InChIKeyRLAGPODSMDUXEW-UOBBQXSFSA-N
MW315.38 g/mol
LogP2.24
Rot. Bonds6

About dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate

dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate (PubChem CID 139250910) has the molecular formula C16H26O6 and a molecular weight of 315.38 g/mol. Its IUPAC name is dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate
PubChem CID139250910
Molecular FormulaC16H26O6
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Namedipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate
SMILES[2H][C@H](OC(C)=O)[C@H]1CCCC1(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H26O6/c1-10(2)21-14(18)16(15(19)22-11(3)4)8-6-7-13(16)9-20-12(5)17/h10-11,13H,6-9H2,1-5H3/t13-/m1/s1/i9D/t9-,13+/m0
InChIKeyRLAGPODSMDUXEW-UOBBQXSFSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-Diethyl 2-cyclopentylpropanedioate
CID 249269
Diethyl tetrahydrofurfurylmalonate
CID 3015896
Ethyl 2-oxo-3-pentyloxolane-3-carboxylate
CID 5045113
1,3-Dimethyl 2-((tetrahydro-2-furanyl)methyl)propanedioate
CID 15730339
Ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
(2R,3S)-4,4-dimethyl-2-nonyl-5-oxooxolane-3-carboxylic acid
CID 44582399
Dimethyl 2-methylcyclopentane-1,1-dicarboxylate
CID 14961122
Tetramethyl 1,1,2,2-cyclopentanetetracarboxylate
CID 879029
Diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate
CID 154714208
Diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate
CID 154714831
2-Cyclopentyl-malonic acid dioctyl ester
CID 18380101
Diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate
CID 25179163

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate (CID 139250910) is dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate is [2H][C@H](OC(C)=O)[C@H]1CCCC1(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is RLAGPODSMDUXEW-UOBBQXSFSA-N. The full InChI is InChI=1S/C16H26O6/c1-10(2)21-14(18)16(15(19)22-11(3)4)8-6-7-13(16)9-20-12(5)17/h10-11,13H,6-9H2,1-5H3/t13-/m1/s1/i9D/t9-,13+/m0.
What are the key properties of dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate?
dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 315.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S)-2-[(S)-acetyloxy(deuterio)methyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 139250910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).