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

C15H22O8 — CID 134844893

IUPAC[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H22O8/c1-7-13(21-10(4)17)15(23-12(6)19)14(22-11(5)18)8(2)20-9(3)16/h7-8,13-15H,1H2,2-6H3/t8-,13+,14-,15-/m0/s1
InChIKeySFOTZMHNRZCWLY-IAXYGJIASA-N
MW330.33 g/mol
LogP0.92
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 134844893) has the molecular formula C15H22O8 and a molecular weight of 330.33 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 CID134844893
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name[(2S,3S,4S,5R)-3,4,5-triacetyloxyhept-6-en-2-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H22O8/c1-7-13(21-10(4)17)15(23-12(6)19)14(22-11(5)18)8(2)20-9(3)16/h7-8,13-15H,1H2,2-6H3/t8-,13+,14-,15-/m0/s1
InChIKeySFOTZMHNRZCWLY-IAXYGJIASA-N
XLogP0.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 134844893) 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 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 SFOTZMHNRZCWLY-IAXYGJIASA-N. The full InChI is InChI=1S/C15H22O8/c1-7-13(21-10(4)17)15(23-12(6)19)14(22-11(5)18)8(2)20-9(3)16/h7-8,13-15H,1H2,2-6H3/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 330.33 g/mol, XLogP of 0.92, 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 134844893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).