(4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid

C14H22O8 — CID 122670452

IUPAC(4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid
SMILESCC(OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O8/c1-7(11(17)22-13(2,3)4)19-12(18)9-8(10(15)16)20-14(5,6)21-9/h7-9H,1-6H3,(H,15,16)/t7?,8-,9-/m1/s1
InChIKeyXDZDXNSDBDNBGB-CFCGPWAMSA-N
MW318.32 g/mol
LogP0.86
Rot. Bonds4

About (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid

(4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 122670452) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid
PubChem CID122670452
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid
SMILESCC(OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O8/c1-7(11(17)22-13(2,3)4)19-12(18)9-8(10(15)16)20-14(5,6)21-9/h7-9H,1-6H3,(H,15,16)/t7?,8-,9-/m1/s1
InChIKeyXDZDXNSDBDNBGB-CFCGPWAMSA-N
XLogP0.86
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid (CID 122670452) is (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid is CC(OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is XDZDXNSDBDNBGB-CFCGPWAMSA-N. The full InChI is InChI=1S/C14H22O8/c1-7(11(17)22-13(2,3)4)19-12(18)9-8(10(15)16)20-14(5,6)21-9/h7-9H,1-6H3,(H,15,16)/t7?,8-,9-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 318.32 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 122670452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).