3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate

C18H28O6 — CID 101452243

IUPAC3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@@H]1O[C@@H](OC(=O)C(C)(C)C)C=CC1=O
InChIInChI=1S/C18H28O6/c1-17(2,3)15(20)22-11-7-8-13-12(19)9-10-14(23-13)24-16(21)18(4,5)6/h9-10,13-14H,7-8,11H2,1-6H3/t13-,14-/m0/s1
InChIKeyDDDMZOGVNJNIQR-KBPBESRZSA-N
MW340.42 g/mol
LogP2.80
Rot. Bonds5

About 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate

3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate (PubChem CID 101452243) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate
PubChem CID101452243
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@@H]1O[C@@H](OC(=O)C(C)(C)C)C=CC1=O
InChIInChI=1S/C18H28O6/c1-17(2,3)15(20)22-11-7-8-13-12(19)9-10-14(23-13)24-16(21)18(4,5)6/h9-10,13-14H,7-8,11H2,1-6H3/t13-,14-/m0/s1
InChIKeyDDDMZOGVNJNIQR-KBPBESRZSA-N
XLogP2.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6R)-5-oxo-2-pentoxy-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305269
[(2S,6R)-2-hexoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305270
6-Butyl-5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
CID 20039209
[4-methyl-2-[(Z)-2-methyl-4-(5-oxo-2H-furan-4-yl)but-1-enyl]-5-oxopyran-2-yl] acetate
CID 25215301
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E,5S)-4-oxo-5-prop-2-enoyloxyhex-2-enoate
CID 101902749
(3E,6S,9E,11S,14S)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8-trione
CID 134842944
[6-(4-methylpent-4-enyl)-5-oxo-2H-pyran-2-yl] acetate
CID 134891210
[(2R,6S)-5-oxo-6-[(E)-6-oxohex-4-enyl]-2H-pyran-2-yl] acetate
CID 135074985
2-Butenoic acid, 3-methyl-, 4a,5,8,9-tetrahydro-9,9-dimethyl-5-oxobenzo[1,2-b:4,3-b']dipyran-8-yl ester
CID 558305
[1-acetyloxy-2,2-dimethyl-3-[(6S)-5-oxo-2H-pyran-6-yl]propyl] acetate
CID 15747723
6-(Dodecyloxy)-2-propyl-2H-pyran-3(6H)-one
CID 13195912
2-decoxy-6-propyl-2H-pyran-5-one
CID 20036401

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate (CID 101452243) is 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[C@@H]1O[C@@H](OC(=O)C(C)(C)C)C=CC1=O.
What is the InChIKey of 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is DDDMZOGVNJNIQR-KBPBESRZSA-N. The full InChI is InChI=1S/C18H28O6/c1-17(2,3)15(20)22-11-7-8-13-12(19)9-10-14(23-13)24-16(21)18(4,5)6/h9-10,13-14H,7-8,11H2,1-6H3/t13-,14-/m0/s1.
What are the key properties of 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 340.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6S)-2-(2,2-dimethylpropanoyloxy)-5-oxo-2H-pyran-6-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101452243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).