[(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate

C20H28O7 — CID 100986780

IUPAC[(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate
SMILESC#CCC[C@@](/C=C/C(OC(C)=O)OC(C)=O)(OCC=C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C20H28O7/c1-7-9-11-20(23-13-8-2,17-14-24-19(5,6)27-17)12-10-18(25-15(3)21)26-16(4)22/h1,8,10,12,17-18H,2,9,11,13-14H2,3-6H3/b12-10+/t17-,20-/m0/s1
InChIKeyZQVWCDRFGARRGG-NZDACYECSA-N
MW380.44 g/mol
LogP2.50
Rot. Bonds10

About [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate

[(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate (PubChem CID 100986780) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate.

Molecular Properties

Compound Name[(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate
PubChem CID100986780
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate
SMILESC#CCC[C@@](/C=C/C(OC(C)=O)OC(C)=O)(OCC=C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C20H28O7/c1-7-9-11-20(23-13-8-2,17-14-24-19(5,6)27-17)12-10-18(25-15(3)21)26-16(4)22/h1,8,10,12,17-18H,2,9,11,13-14H2,3-6H3/b12-10+/t17-,20-/m0/s1
InChIKeyZQVWCDRFGARRGG-NZDACYECSA-N
XLogP2.50
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate?
The IUPAC name of [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate (CID 100986780) is [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate.
What is the SMILES notation for [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate?
The canonical SMILES for [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate is C#CCC[C@@](/C=C/C(OC(C)=O)OC(C)=O)(OCC=C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate?
The InChIKey is ZQVWCDRFGARRGG-NZDACYECSA-N. The full InChI is InChI=1S/C20H28O7/c1-7-9-11-20(23-13-8-2,17-14-24-19(5,6)27-17)12-10-18(25-15(3)21)26-16(4)22/h1,8,10,12,17-18H,2,9,11,13-14H2,3-6H3/b12-10+/t17-,20-/m0/s1.
What are the key properties of [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate?
[(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate has a molecular weight of 380.44 g/mol, XLogP of 2.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-1-acetyloxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxyoct-2-en-7-ynyl] acetate is sourced from PubChem (CID 100986780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).