[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate

C14H18O7 — CID 11437973

IUPAC[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@]1(OC(C)=O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C14H18O7/c1-5-6-14(20-8(2)15)11(16)10(19-12(14)17)9-7-18-13(3,4)21-9/h5,9-10H,1,6-7H2,2-4H3/t9-,10+,14-/m0/s1
InChIKeyLFYIQKSGCBIQOU-RBZYPMLTSA-N
MW298.29 g/mol
LogP0.51
Rot. Bonds4

About [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate

[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate (PubChem CID 11437973) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate
PubChem CID11437973
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate
SMILESC=CC[C@@]1(OC(C)=O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C14H18O7/c1-5-6-14(20-8(2)15)11(16)10(19-12(14)17)9-7-18-13(3,4)21-9/h5,9-10H,1,6-7H2,2-4H3/t9-,10+,14-/m0/s1
InChIKeyLFYIQKSGCBIQOU-RBZYPMLTSA-N
XLogP0.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 386049
[(3S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 386051
[3-Allyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-tetrahydrofuran-3-yl] acetate
CID 496054
Methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 73103068
methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-[(3R)-pent-1-en-3-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 100977637
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047977
(6S)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901843
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate
CID 90756803
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate
CID 123946415
(3aR,7R,7aR)-7-methoxy-2,2-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 153365175
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 3741489
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 9992556

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate?
The IUPAC name of [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate (CID 11437973) is [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate?
The canonical SMILES for [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate is C=CC[C@@]1(OC(C)=O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O.
What is the InChIKey of [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate?
The InChIKey is LFYIQKSGCBIQOU-RBZYPMLTSA-N. The full InChI is InChI=1S/C14H18O7/c1-5-6-14(20-8(2)15)11(16)10(19-12(14)17)9-7-18-13(3,4)21-9/h5,9-10H,1,6-7H2,2-4H3/t9-,10+,14-/m0/s1.
What are the key properties of [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate?
[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate has a molecular weight of 298.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-prop-2-enyloxolan-3-yl] acetate is sourced from PubChem (CID 11437973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).