3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate

C14H22O5 — CID 67215719

IUPAC3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate
SMILESCOC(=O)C(CC1=CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O5/c1-14(2,3)19-13(16)11(12(15)17-4)9-10-5-7-18-8-6-10/h5,11H,6-9H2,1-4H3
InChIKeyVNXWYTUJDNZLQH-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.85
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate

3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate (PubChem CID 67215719) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate
PubChem CID67215719
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate
SMILESCOC(=O)C(CC1=CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O5/c1-14(2,3)19-13(16)11(12(15)17-4)9-10-5-7-18-8-6-10/h5,11H,6-9H2,1-4H3
InChIKeyVNXWYTUJDNZLQH-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 15004391
CID 71475982
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CID 101497104
CID 101497104
CID 102028195
CID 102028195
CID 134905043
CID 134905043
CID 135071817
CID 135071817
CID 135084445
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CID 10999682
CID 10999682

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate (CID 67215719) is 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate is COC(=O)C(CC1=CCOCC1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate?
The InChIKey is VNXWYTUJDNZLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-14(2,3)19-13(16)11(12(15)17-4)9-10-5-7-18-8-6-10/h5,11H,6-9H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate has a molecular weight of 270.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-(3,6-dihydro-2H-pyran-4-ylmethyl)propanedioate is sourced from PubChem (CID 67215719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).