diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate

C22H38O8 — CID 10622532

IUPACdiethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1O[C@@H](C(C)(C)OC)[C@H](C(C)(C)OC)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H38O8/c1-10-13-22(18(23)27-11-2,19(24)28-12-3)14-15-29-16(20(4,5)25-8)17(30-15)21(6,7)26-9/h10,15-17H,1,11-14H2,2-9H3/t16-,17-/m1/s1
InChIKeyJAQJBOXFBVBVQL-IAGOWNOFSA-N
MW430.54 g/mol
LogP3.03
Rot. Bonds12

About diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate

diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate (PubChem CID 10622532) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate
PubChem CID10622532
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Namediethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1O[C@@H](C(C)(C)OC)[C@H](C(C)(C)OC)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H38O8/c1-10-13-22(18(23)27-11-2,19(24)28-12-3)14-15-29-16(20(4,5)25-8)17(30-15)21(6,7)26-9/h10,15-17H,1,11-14H2,2-9H3/t16-,17-/m1/s1
InChIKeyJAQJBOXFBVBVQL-IAGOWNOFSA-N
XLogP3.03
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate (CID 10622532) is diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate is C=CCC(CC1O[C@@H](C(C)(C)OC)[C@H](C(C)(C)OC)O1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The InChIKey is JAQJBOXFBVBVQL-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H38O8/c1-10-13-22(18(23)27-11-2,19(24)28-12-3)14-15-29-16(20(4,5)25-8)17(30-15)21(6,7)26-9/h10,15-17H,1,11-14H2,2-9H3/t16-,17-/m1/s1.
What are the key properties of diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate?
diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate has a molecular weight of 430.54 g/mol, XLogP of 3.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4R,5R)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10622532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).