(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid

C14H22O8 — CID 122671357

IUPAC(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid
SMILESC[C@H](OC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H22O8/c1-7(10(15)16)19-11(17)8-9(21-14(5,6)20-8)12(18)22-13(2,3)4/h7-9H,1-6H3,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyBORMHLQYVFXFIG-CIUDSAMLSA-N
MW318.32 g/mol
LogP0.86
Rot. Bonds4

About (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid

(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid (PubChem CID 122671357) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid
PubChem CID122671357
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid
SMILESC[C@H](OC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H22O8/c1-7(10(15)16)19-11(17)8-9(21-14(5,6)20-8)12(18)22-13(2,3)4/h7-9H,1-6H3,(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyBORMHLQYVFXFIG-CIUDSAMLSA-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 (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid (CID 122671357) is (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid is C[C@H](OC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid?
The InChIKey is BORMHLQYVFXFIG-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H22O8/c1-7(10(15)16)19-11(17)8-9(21-14(5,6)20-8)12(18)22-13(2,3)4/h7-9H,1-6H3,(H,15,16)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid?
(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic 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 (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid is sourced from PubChem (CID 122671357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).