[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate

C15H21O8+ — CID 134844892

IUPAC[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
SMILES[H]/[C+]=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H21O8/c1-7-13(21-10(4)17)15(23-12(6)19)14(22-11(5)18)8(2)20-9(3)16/h1,7-8,13-15H,2-6H3/q+1/t8-,13+,14-,15-/m0/s1
InChIKeyYKHACZFPXRKDFG-IAXYGJIASA-N
MW329.33 g/mol
LogP0.72
Rot. Bonds8

About [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate

[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate (PubChem CID 134844892) has the molecular formula C15H21O8+ and a molecular weight of 329.33 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
PubChem CID134844892
Molecular FormulaC15H21O8+
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
SMILES[H]/[C+]=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H21O8/c1-7-13(21-10(4)17)15(23-12(6)19)14(22-11(5)18)8(2)20-9(3)16/h1,7-8,13-15H,2-6H3/q+1/t8-,13+,14-,15-/m0/s1
InChIKeyYKHACZFPXRKDFG-IAXYGJIASA-N
XLogP0.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Tri-O-acetyl-D-glucal
CID 688303
2,6-anhydro-5-deoxy-D-arabino-hex-5-enitol triacetate
CID 640125
3,4,6-Tri-O-acetylglucal
CID 102891
(-)-Tetra-O-acetyl-2-hydroxyl-D-glucal
CID 581043
2,3,4,6-Tetra-O-acetyl-2-hydroxy-D-glucal
CID 2734738
1-Vinylpentyl acetate
CID 3015819
Octa-1,7-dien-3-yl acetate
CID 537535
[(3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 68047430
[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
CID 10957980
[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate
CID 11079842
[(2R,3R,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
CID 13212861
[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 24802551

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate (CID 134844892) is [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate is [H]/[C+]=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate?
The InChIKey is YKHACZFPXRKDFG-IAXYGJIASA-N. The full InChI is InChI=1S/C15H21O8/c1-7-13(21-10(4)17)15(23-12(6)19)14(22-11(5)18)8(2)20-9(3)16/h1,7-8,13-15H,2-6H3/q+1/t8-,13+,14-,15-/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate?
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate has a molecular weight of 329.33 g/mol, XLogP of 0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate is sourced from PubChem (CID 134844892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).