(5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione

C13H18O6 — CID 10423244

IUPAC(5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
SMILESC/C=C/CC1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C13H18O6/c1-4-5-6-13(16)10(14)9(18-11(13)15)8-7-17-12(2,3)19-8/h4-5,8-9,16H,6-7H2,1-3H3/b5-4+/t8-,9+,13?/m0/s1
InChIKeyRWDDRVMQPKQZOJ-QGXYMRCDSA-N
MW270.28 g/mol
LogP0.33
Rot. Bonds3

About (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione

(5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione (PubChem CID 10423244) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
PubChem CID10423244
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
SMILESC/C=C/CC1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C13H18O6/c1-4-5-6-13(16)10(14)9(18-11(13)15)8-7-17-12(2,3)19-8/h4-5,8-9,16H,6-7H2,1-3H3/b5-4+/t8-,9+,13?/m0/s1
InChIKeyRWDDRVMQPKQZOJ-QGXYMRCDSA-N
XLogP0.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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[(3S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
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[3-Allyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-tetrahydrofuran-3-yl] acetate
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(3R,3aR,7aS)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a-hydroxy-7a-trimethylsilyloxy-4,7-dihydro-3H-2-benzofuran-1-one
CID 11068989
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CID 101161075
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CID 57661414
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[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate
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18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid
CID 123307862
18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadec-9-enoic acid
CID 123414719
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CID 123946415

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione?
The IUPAC name of (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione (CID 10423244) is (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione.
What is the SMILES notation for (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione?
The canonical SMILES for (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione is C/C=C/CC1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O.
What is the InChIKey of (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione?
The InChIKey is RWDDRVMQPKQZOJ-QGXYMRCDSA-N. The full InChI is InChI=1S/C13H18O6/c1-4-5-6-13(16)10(14)9(18-11(13)15)8-7-17-12(2,3)19-8/h4-5,8-9,16H,6-7H2,1-3H3/b5-4+/t8-,9+,13?/m0/s1.
What are the key properties of (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione?
(5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione has a molecular weight of 270.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(E)-but-2-enyl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione is sourced from PubChem (CID 10423244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).