methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C10H16O5 — CID 10512888

IUPACmethyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C10H16O5/c1-10(2)14-7(5-9(12)13-3)4-8(6-11)15-10/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyHQSOLRBHGJZPST-SFYZADRCSA-N
MW216.23 g/mol
LogP0.66
Rot. Bonds3

About methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 10512888) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID10512888
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C10H16O5/c1-10(2)14-7(5-9(12)13-3)4-8(6-11)15-10/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyHQSOLRBHGJZPST-SFYZADRCSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 10512888) is methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](C=O)OC(C)(C)O1.
What is the InChIKey of methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is HQSOLRBHGJZPST-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16O5/c1-10(2)14-7(5-9(12)13-3)4-8(6-11)15-10/h6-8H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 216.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 10512888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).