[(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate

C15H24O5 — CID 90365496

IUPAC[(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O5/c1-6-7-13-15(19-12(5)17)10(3)9(2)14(20-13)8-18-11(4)16/h6,9-10,13-15H,1,7-8H2,2-5H3/t9-,10-,13+,14+,15-/m0/s1
InChIKeyKYSITFPZPMUXCR-BZNWMUAVSA-N
MW284.35 g/mol
LogP2.10
Rot. Bonds5

About [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate (PubChem CID 90365496) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate
PubChem CID90365496
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name[(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate
SMILESC=CC[C@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O5/c1-6-7-13-15(19-12(5)17)10(3)9(2)14(20-13)8-18-11(4)16/h6,9-10,13-15H,1,7-8H2,2-5H3/t9-,10-,13+,14+,15-/m0/s1
InChIKeyKYSITFPZPMUXCR-BZNWMUAVSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate (CID 90365496) is [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate is C=CC[C@H]1O[C@H](COC(C)=O)[C@@H](C)[C@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate?
The InChIKey is KYSITFPZPMUXCR-BZNWMUAVSA-N. The full InChI is InChI=1S/C15H24O5/c1-6-7-13-15(19-12(5)17)10(3)9(2)14(20-13)8-18-11(4)16/h6,9-10,13-15H,1,7-8H2,2-5H3/t9-,10-,13+,14+,15-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate?
[(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate has a molecular weight of 284.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-5-acetyloxy-3,4-dimethyl-6-prop-2-enyloxan-2-yl]methyl acetate is sourced from PubChem (CID 90365496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).