(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C11H16O6 — CID 164675661

IUPAC(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=C[C@H](OC(C)=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C11H16O6/c1-5-7(15-6(2)12)8-9(10(13)14)17-11(3,4)16-8/h5,7-9H,1H2,2-4H3,(H,13,14)/t7-,8+,9-/m0/s1
InChIKeyCTEOGXNTGNHKFJ-YIZRAAEISA-N
MW244.24 g/mol
LogP0.71
Rot. Bonds4

About (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 164675661) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID164675661
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=C[C@H](OC(C)=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C11H16O6/c1-5-7(15-6(2)12)8-9(10(13)14)17-11(3,4)16-8/h5,7-9H,1H2,2-4H3,(H,13,14)/t7-,8+,9-/m0/s1
InChIKeyCTEOGXNTGNHKFJ-YIZRAAEISA-N
XLogP0.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic Acid
CID 11458116
2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 16079718
(3aR,6S,6aR)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25159137
6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 73235210
(2S,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 134895176
[(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] (4R)-4-hydroxyhex-5-enoate
CID 135028300
(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11401027
2,2-Dimethyl-5-vinyl-[1,3]dioxolane-4-carboxylic acid
CID 13550239
1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
CID 68391379
3,4-diacetyloxy-6-hydroxy-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 70326830
(5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carboxylic acid
CID 89190540

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 164675661) is (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is C=C[C@H](OC(C)=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is CTEOGXNTGNHKFJ-YIZRAAEISA-N. The full InChI is InChI=1S/C11H16O6/c1-5-7(15-6(2)12)8-9(10(13)14)17-11(3,4)16-8/h5,7-9H,1H2,2-4H3,(H,13,14)/t7-,8+,9-/m0/s1.
What are the key properties of (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 244.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 164675661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).