dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate

C14H24O6 — CID 10755777

IUPACdimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)CC1(C)O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C14H24O6/c1-8(11(12(15)17-5)13(16)18-6)7-14(4)19-9(2)10(3)20-14/h8-11H,7H2,1-6H3/t8-,9+,10+/m0/s1
InChIKeyKQIBUGOOVOBHKI-IVZWLZJFSA-N
MW288.34 g/mol
LogP1.51
Rot. Bonds5

About dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate

dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate (PubChem CID 10755777) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate
PubChem CID10755777
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namedimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)CC1(C)O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C14H24O6/c1-8(11(12(15)17-5)13(16)18-6)7-14(4)19-9(2)10(3)20-14/h8-11H,7H2,1-6H3/t8-,9+,10+/m0/s1
InChIKeyKQIBUGOOVOBHKI-IVZWLZJFSA-N
XLogP1.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate (CID 10755777) is dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](C)CC1(C)O[C@H](C)[C@@H](C)O1.
What is the InChIKey of dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate?
The InChIKey is KQIBUGOOVOBHKI-IVZWLZJFSA-N. The full InChI is InChI=1S/C14H24O6/c1-8(11(12(15)17-5)13(16)18-6)7-14(4)19-9(2)10(3)20-14/h8-11H,7H2,1-6H3/t8-,9+,10+/m0/s1.
What are the key properties of dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate?
dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate has a molecular weight of 288.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S)-1-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]propan-2-yl]propanedioate is sourced from PubChem (CID 10755777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).