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

C14H20O6 — CID 10039513

IUPAC(4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione
SMILESC=CC(C)[C@@]1(OC)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H20O6/c1-6-8(2)14(17-5)10(15)12(16)19-11(14)9-7-18-13(3,4)20-9/h6,8-9,11H,1,7H2,2-5H3/t8?,9-,11+,14+/m0/s1
InChIKeyBPKPZCHFVBPSDS-PGXBMWNBSA-N
MW284.31 g/mol
LogP0.84
Rot. Bonds4

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

(4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione (PubChem CID 10039513) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione.

Molecular Properties

Compound Name(4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione
PubChem CID10039513
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione
SMILESC=CC(C)[C@@]1(OC)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H20O6/c1-6-8(2)14(17-5)10(15)12(16)19-11(14)9-7-18-13(3,4)20-9/h6,8-9,11H,1,7H2,2-5H3/t8?,9-,11+,14+/m0/s1
InChIKeyBPKPZCHFVBPSDS-PGXBMWNBSA-N
XLogP0.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 (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
ethyl (2S)-2-[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate
CID 102032644
ethyl (2S)-2-[(2R)-1-methoxy-1-oxobut-3-en-2-yl]-3-oxooxolane-2-carboxylate
CID 102032646
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
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10015263
(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-4-prop-2-enyloxolane-2,3-dione
CID 10015949
[(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 10017559
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
CID 10084477

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione?
The IUPAC name of (4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione (CID 10039513) is (4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione.
What is the SMILES notation for (4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione?
The canonical SMILES for (4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione is C=CC(C)[C@@]1(OC)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione?
The InChIKey is BPKPZCHFVBPSDS-PGXBMWNBSA-N. The full InChI is InChI=1S/C14H20O6/c1-6-8(2)14(17-5)10(15)12(16)19-11(14)9-7-18-13(3,4)20-9/h6,8-9,11H,1,7H2,2-5H3/t8?,9-,11+,14+/m0/s1.
What are the key properties of (4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione?
(4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione has a molecular weight of 284.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxolane-2,3-dione is sourced from PubChem (CID 10039513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).