(4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane

C16H24O4 — CID 14412623

IUPAC(4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C/C=C\[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C16H24O4/c1-7-9-10-12-14(20-16(5,6)18-12)13-11(8-2)17-15(3,4)19-13/h7-14H,1-2H2,3-6H3/b10-9-/t11-,12+,13-,14-/m1/s1
InChIKeyTTWVJRWPGHXWAJ-QFOHAPPFSA-N
MW280.36 g/mol
LogP2.95
Rot. Bonds4

About (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane

(4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 14412623) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID14412623
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C/C=C\[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C16H24O4/c1-7-9-10-12-14(20-16(5,6)18-12)13-11(8-2)17-15(3,4)19-13/h7-14H,1-2H2,3-6H3/b10-9-/t11-,12+,13-,14-/m1/s1
InChIKeyTTWVJRWPGHXWAJ-QFOHAPPFSA-N
XLogP2.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5S,6aR)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10867244
(3aS,5aR,8aS,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 13006097
(3aR,5S,6aR)-5-[(1Z)-buta-1,3-dienyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134993573
(3aS,4S,6R,6aS)-4-methoxy-6-[(1Z,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 146018208
(3aS,4S,6aS)-4-methoxy-6-[(1E,3E)-4-methoxybuta-1,3-dienyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 146018209
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(E)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11102025
(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15834237
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 19010991
Methyl 7-oxabicyclo[2.2.1]hept-5-en-2-yl carbonate
CID 23064811
(3aS,4S,7S,7aS)-4,7-diethoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 54365077
(4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
CID 56995929
(3-Ethoxycarbonyloxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl) ethyl carbonate
CID 67532394

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (CID 14412623) is (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is C=C/C=C\[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is TTWVJRWPGHXWAJ-QFOHAPPFSA-N. The full InChI is InChI=1S/C16H24O4/c1-7-9-10-12-14(20-16(5,6)18-12)13-11(8-2)17-15(3,4)19-13/h7-14H,1-2H2,3-6H3/b10-9-/t11-,12+,13-,14-/m1/s1.
What are the key properties of (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
(4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 280.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 14412623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).