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

C13H18O6 — CID 10333323

IUPAC(3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
SMILESC=CC(C)[C@@]1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C13H18O6/c1-5-7(2)13(16)10(14)9(18-11(13)15)8-6-17-12(3,4)19-8/h5,7-9,16H,1,6H2,2-4H3/t7?,8-,9+,13-/m0/s1
InChIKeySBRKQBGJDBTMHI-QHUMHYFESA-N
MW270.28 g/mol
LogP0.19
Rot. Bonds3

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

(3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione (PubChem CID 10333323) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
PubChem CID10333323
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
SMILESC=CC(C)[C@@]1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C13H18O6/c1-5-7(2)13(16)10(14)9(18-11(13)15)8-6-17-12(3,4)19-8/h5,7-9,16H,1,6H2,2-4H3/t7?,8-,9+,13-/m0/s1
InChIKeySBRKQBGJDBTMHI-QHUMHYFESA-N
XLogP0.19
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 ≤ 50.19
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

3-Allyl-3,3a,6-trihydroxy-tetrahydro-furo[3,2-b]furan-2-one
CID 387130
3-Allyl-3-allyloxy-3a,6-dihydroxy-tetrahydro-furo[3,2-b]furan-2-one
CID 387131
[(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
(3S)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-3-[(E)-3-hydroxyprop-2-enyl]oxolane-2,4-dione
CID 57661414
ethyl 2-[4-[(1S,2S)-1-[2-(2-ethoxy-2-oxoethyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methyl-4-oxo-3-prop-1-en-2-yloxyhex-5-en-2-yl]-2-methyl-1,3-dioxolan-2-yl]acetate
CID 88971758
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
18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid
CID 123965533
(3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(2R,3S)-2-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-en-3-ol
CID 157714738
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 9992556
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10015263

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione?
The IUPAC name of (3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione (CID 10333323) is (3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione.
What is the SMILES notation for (3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione?
The canonical SMILES for (3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione is C=CC(C)[C@@]1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O.
What is the InChIKey of (3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione?
The InChIKey is SBRKQBGJDBTMHI-QHUMHYFESA-N. The full InChI is InChI=1S/C13H18O6/c1-5-7(2)13(16)10(14)9(18-11(13)15)8-6-17-12(3,4)19-8/h5,7-9,16H,1,6H2,2-4H3/t7?,8-,9+,13-/m0/s1.
What are the key properties of (3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione?
(3S,5R)-3-but-3-en-2-yl-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 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione is sourced from PubChem (CID 10333323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).