[(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate

C18H30O7 — CID 121247498

IUPAC[(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1OCC[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C18H30O7/c1-10(2)16(19)23-9-14-15(25-18(21)12(5)6)13(7-8-22-14)24-17(20)11(3)4/h10-15H,7-9H2,1-6H3/t13-,14-,15+/m1/s1
InChIKeyXWWQNWKFVBFJEK-KFWWJZLASA-N
MW358.43 g/mol
LogP2.11
Rot. Bonds7

About [(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate

[(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate (PubChem CID 121247498) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
PubChem CID121247498
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name[(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1OCC[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C18H30O7/c1-10(2)16(19)23-9-14-15(25-18(21)12(5)6)13(7-8-22-14)24-17(20)11(3)4/h10-15H,7-9H2,1-6H3/t13-,14-,15+/m1/s1
InChIKeyXWWQNWKFVBFJEK-KFWWJZLASA-N
XLogP2.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate (CID 121247498) is [(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1OCC[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate?
The InChIKey is XWWQNWKFVBFJEK-KFWWJZLASA-N. The full InChI is InChI=1S/C18H30O7/c1-10(2)16(19)23-9-14-15(25-18(21)12(5)6)13(7-8-22-14)24-17(20)11(3)4/h10-15H,7-9H2,1-6H3/t13-,14-,15+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate?
[(2R,3S,4R)-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate has a molecular weight of 358.43 g/mol, XLogP of 2.11, 7 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-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 121247498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).