[(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate

C21H34O7 — CID 11732067

IUPAC[(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC=C[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C21H34O7/c1-19(2,3)16(22)26-12-14-15(28-18(24)21(7,8)9)13(10-11-25-14)27-17(23)20(4,5)6/h10-11,13-15H,12H2,1-9H3/t13-,14-,15+/m1/s1
InChIKeyCPUWJJIRYNLNIR-KFWWJZLASA-N
MW398.50 g/mol
LogP3.40
Rot. Bonds4

About [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11732067) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID11732067
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name[(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC=C[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C21H34O7/c1-19(2,3)16(22)26-12-14-15(28-18(24)21(7,8)9)13(10-11-25-14)27-17(23)20(4,5)6/h10-11,13-15H,12H2,1-9H3/t13-,14-,15+/m1/s1
InChIKeyCPUWJJIRYNLNIR-KFWWJZLASA-N
XLogP3.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

L-arabino-Hex-1-enitol, 1,5-anhydro-2,6-dideoxy-, diacetate
CID 2734733
Tri-O-acetyl-D-glucal
CID 688303
2,6-anhydro-5-deoxy-D-arabino-hex-5-enitol triacetate
CID 640125
3,4,6-Tri-O-acetylglucal
CID 102891
1,5-Dianhydro-2,6-dideoxy-L-arabino-hex-1-enitol diacetate
CID 118189
[(3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 68047430
[(2R,3R,4R)-3-acetyloxy-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyran-4-yl] acetate
CID 16213682
3,4-di-acetyl-6-O-(tert-butyldimethylsilyl)-D-Galactal
CID 10450207
[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 24802551
AC1Lele9
CID 688127
D-Rhamnal diacetate
CID 927672
3,4,6-Tri-O-acetyl-D-allal
CID 6541373

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate (CID 11732067) is [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC=C[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is CPUWJJIRYNLNIR-KFWWJZLASA-N. The full InChI is InChI=1S/C21H34O7/c1-19(2,3)16(22)26-12-14-15(28-18(24)21(7,8)9)13(10-11-25-14)27-17(23)20(4,5)6/h10-11,13-15H,12H2,1-9H3/t13-,14-,15+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 398.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11732067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).