diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate

C17H28O6 — CID 10830132

IUPACdiethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1O[C@H](C)C[C@@H](C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O6/c1-6-9-17(15(18)20-7-2,16(19)21-8-3)11-14-22-12(4)10-13(5)23-14/h6,12-14H,1,7-11H2,2-5H3/t12-,13-/m1/s1
InChIKeySHQNXPADPYIWEX-CHWSQXEVSA-N
MW328.41 g/mol
LogP2.61
Rot. Bonds8

About diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate

diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate (PubChem CID 10830132) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate
PubChem CID10830132
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namediethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1O[C@H](C)C[C@@H](C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O6/c1-6-9-17(15(18)20-7-2,16(19)21-8-3)11-14-22-12(4)10-13(5)23-14/h6,12-14H,1,7-11H2,2-5H3/t12-,13-/m1/s1
InChIKeySHQNXPADPYIWEX-CHWSQXEVSA-N
XLogP2.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate (CID 10830132) is diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate is C=CCC(CC1O[C@H](C)C[C@@H](C)O1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The InChIKey is SHQNXPADPYIWEX-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H28O6/c1-6-9-17(15(18)20-7-2,16(19)21-8-3)11-14-22-12(4)10-13(5)23-14/h6,12-14H,1,7-11H2,2-5H3/t12-,13-/m1/s1.
What are the key properties of diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate?
diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate has a molecular weight of 328.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10830132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).