diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate

C21H36O6 — CID 10572098

IUPACdiethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1O[C@H](C(C)C)C[C@@H](C(C)C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H36O6/c1-8-11-21(19(22)24-9-2,20(23)25-10-3)13-18-26-16(14(4)5)12-17(27-18)15(6)7/h8,14-18H,1,9-13H2,2-7H3/t16-,17-/m0/s1
InChIKeyNIDOTKWYISQLHX-IRXDYDNUSA-N
MW384.51 g/mol
LogP3.88
Rot. Bonds10

About diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate

diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate (PubChem CID 10572098) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate
PubChem CID10572098
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Namediethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1O[C@H](C(C)C)C[C@@H](C(C)C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H36O6/c1-8-11-21(19(22)24-9-2,20(23)25-10-3)13-18-26-16(14(4)5)12-17(27-18)15(6)7/h8,14-18H,1,9-13H2,2-7H3/t16-,17-/m0/s1
InChIKeyNIDOTKWYISQLHX-IRXDYDNUSA-N
XLogP3.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.88
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-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate (CID 10572098) is diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate is C=CCC(CC1O[C@H](C(C)C)C[C@@H](C(C)C)O1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The InChIKey is NIDOTKWYISQLHX-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H36O6/c1-8-11-21(19(22)24-9-2,20(23)25-10-3)13-18-26-16(14(4)5)12-17(27-18)15(6)7/h8,14-18H,1,9-13H2,2-7H3/t16-,17-/m0/s1.
What are the key properties of diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate?
diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate has a molecular weight of 384.51 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4S,6S)-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10572098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).