5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate

C17H28O6 — CID 135078596

IUPAC5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)OC(C)(C)C)=C(C)OC(O)[C@@H]1C(C)C
InChIInChI=1S/C17H28O6/c1-8-21-14(18)13-11(9(2)3)15(19)22-10(4)12(13)16(20)23-17(5,6)7/h9,11,13,15,19H,8H2,1-7H3/t11-,13-,15?/m1/s1
InChIKeyCZGMWZUJXZCORO-HNVBAWDGSA-N
MW328.41 g/mol
LogP2.40
Rot. Bonds4

About 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate

5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate (PubChem CID 135078596) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
PubChem CID135078596
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C(C(=O)OC(C)(C)C)=C(C)OC(O)[C@@H]1C(C)C
InChIInChI=1S/C17H28O6/c1-8-21-14(18)13-11(9(2)3)15(19)22-10(4)12(13)16(20)23-17(5,6)7/h9,11,13,15,19H,8H2,1-7H3/t11-,13-,15?/m1/s1
InChIKeyCZGMWZUJXZCORO-HNVBAWDGSA-N
XLogP2.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-O-tert-butyl 4-O-ethyl (3R,4R)-6-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-4,5-dicarboxylate
CID 102596030
ethyl (3R,4R)-4-butyl-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-5-carboxylate
CID 135078593
5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
CID 135078594
methyl (2R,4R)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506611
methyl (2R,4S)-2-butoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506612

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate (CID 135078596) is 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate is CCOC(=O)[C@H]1C(C(=O)OC(C)(C)C)=C(C)OC(O)[C@@H]1C(C)C.
What is the InChIKey of 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate?
The InChIKey is CZGMWZUJXZCORO-HNVBAWDGSA-N. The full InChI is InChI=1S/C17H28O6/c1-8-21-14(18)13-11(9(2)3)15(19)22-10(4)12(13)16(20)23-17(5,6)7/h9,11,13,15,19H,8H2,1-7H3/t11-,13-,15?/m1/s1.
What are the key properties of 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate?
5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-ethyl (3R,4R)-2-hydroxy-6-methyl-3-propan-2-yl-3,4-dihydro-2H-pyran-4,5-dicarboxylate is sourced from PubChem (CID 135078596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).