tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate

C18H28O8 — CID 134878816

IUPACtert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate
SMILESCC(=O)O[C@@H]1C=CO[C@H](COC(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28O8/c1-11(19)24-12-8-9-22-13(10-23-16(21)26-18(5,6)7)14(12)15(20)25-17(2,3)4/h8-9,12-14H,10H2,1-7H3/t12-,13-,14-/m1/s1
InChIKeyDYEZCLYQCIVPRT-MGPQQGTHSA-N
MW372.41 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate

tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate (PubChem CID 134878816) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate
PubChem CID134878816
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Nametert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate
SMILESCC(=O)O[C@@H]1C=CO[C@H](COC(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28O8/c1-11(19)24-12-8-9-22-13(10-23-16(21)26-18(5,6)7)14(12)15(20)25-17(2,3)4/h8-9,12-14H,10H2,1-7H3/t12-,13-,14-/m1/s1
InChIKeyDYEZCLYQCIVPRT-MGPQQGTHSA-N
XLogP2.74
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate (CID 134878816) is tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate is CC(=O)O[C@@H]1C=CO[C@H](COC(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate?
The InChIKey is DYEZCLYQCIVPRT-MGPQQGTHSA-N. The full InChI is InChI=1S/C18H28O8/c1-11(19)24-12-8-9-22-13(10-23-16(21)26-18(5,6)7)14(12)15(20)25-17(2,3)4/h8-9,12-14H,10H2,1-7H3/t12-,13-,14-/m1/s1.
What are the key properties of tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate?
tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate has a molecular weight of 372.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R)-4-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-3,4-dihydro-2H-pyran-3-carboxylate is sourced from PubChem (CID 134878816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).