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

C16H26O7 — CID 101115463

IUPACpropan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-9(2)20-14(18)10(17)7-11-13(23-16(5,6)21-11)12-8-19-15(3,4)22-12/h9,11-13H,7-8H2,1-6H3/t11-,12+,13-/m0/s1
InChIKeyLYNUFHVRRDTYNR-XQQFMLRXSA-N
MW330.38 g/mol
LogP1.57
Rot. Bonds5

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

propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate (PubChem CID 101115463) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
PubChem CID101115463
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Namepropan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-9(2)20-14(18)10(17)7-11-13(23-16(5,6)21-11)12-8-19-15(3,4)22-12/h9,11-13H,7-8H2,1-6H3/t11-,12+,13-/m0/s1
InChIKeyLYNUFHVRRDTYNR-XQQFMLRXSA-N
XLogP1.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate with MolForge

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Related Compounds

ethyl 3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11088377
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-methylprop-2-enoate
CID 19761985
2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11265049
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate
CID 118047583
N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 14055190
(4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 155196447
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3-methylbutanoate
CID 23259793
sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511294
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate?
The IUPAC name of propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate (CID 101115463) is propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate?
The canonical SMILES for propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate is CC(C)OC(=O)C(=O)C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate?
The InChIKey is LYNUFHVRRDTYNR-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H26O7/c1-9(2)20-14(18)10(17)7-11-13(23-16(5,6)21-11)12-8-19-15(3,4)22-12/h9,11-13H,7-8H2,1-6H3/t11-,12+,13-/m0/s1.
What are the key properties of propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate?
propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate has a molecular weight of 330.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate is sourced from PubChem (CID 101115463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).