[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate

C15H22O6 — CID 101032744

IUPAC[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
SMILESC=C[C@H](OC(C)=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](C=C)OC(C)=O
InChIInChI=1S/C15H22O6/c1-7-11(18-9(3)16)13-14(21-15(5,6)20-13)12(8-2)19-10(4)17/h7-8,11-14H,1-2H2,3-6H3/t11-,12-,13-,14-/m0/s1
InChIKeyNFEJWVCYDQNORZ-XUXIUFHCSA-N
MW298.34 g/mol
LogP1.74
Rot. Bonds6

About [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate

[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate (PubChem CID 101032744) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
PubChem CID101032744
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
SMILESC=C[C@H](OC(C)=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](C=C)OC(C)=O
InChIInChI=1S/C15H22O6/c1-7-11(18-9(3)16)13-14(21-15(5,6)20-13)12(8-2)19-10(4)17/h7-8,11-14H,1-2H2,3-6H3/t11-,12-,13-,14-/m0/s1
InChIKeyNFEJWVCYDQNORZ-XUXIUFHCSA-N
XLogP1.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
The IUPAC name of [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate (CID 101032744) is [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
The canonical SMILES for [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate is C=C[C@H](OC(C)=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](C=C)OC(C)=O.
What is the InChIKey of [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
The InChIKey is NFEJWVCYDQNORZ-XUXIUFHCSA-N. The full InChI is InChI=1S/C15H22O6/c1-7-11(18-9(3)16)13-14(21-15(5,6)20-13)12(8-2)19-10(4)17/h7-8,11-14H,1-2H2,3-6H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate?
[(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate has a molecular weight of 298.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4S,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate is sourced from PubChem (CID 101032744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).