[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate

C18H28O8 — CID 11222514

IUPAC[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
SMILESCC/C=C\CCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C18H28O8/c1-5-6-7-8-9-22-17-10-15(24-13(3)20)18(25-14(4)21)16(26-17)11-23-12(2)19/h6-7,15-18H,5,8-11H2,1-4H3/b7-6-/t15-,16-,17+,18+/m1/s1
InChIKeyJFWBEUWBWBLRPO-VDDZRTKESA-N
MW372.41 g/mol
LogP1.90
Rot. Bonds9

About [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate (PubChem CID 11222514) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
PubChem CID11222514
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate
SMILESCC/C=C\CCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C18H28O8/c1-5-6-7-8-9-22-17-10-15(24-13(3)20)18(25-14(4)21)16(26-17)11-23-12(2)19/h6-7,15-18H,5,8-11H2,1-4H3/b7-6-/t15-,16-,17+,18+/m1/s1
InChIKeyJFWBEUWBWBLRPO-VDDZRTKESA-N
XLogP1.90
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(3R,6R)-6-(3-acetamidopropoxy)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 155479284
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]ethoxy]oxan-2-yl]methyl acetate
CID 177164033
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
2-[2-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 126615461
methyl 6-[(2S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoate
CID 15699251
[4-acetyloxy-6-[(Z)-4-hydroxybut-2-enoxy]-3-methoxyoxan-2-yl]methyl acetate
CID 142000697
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 126647911
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate (CID 11222514) is [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate is CC/C=C\CCO[C@@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is JFWBEUWBWBLRPO-VDDZRTKESA-N. The full InChI is InChI=1S/C18H28O8/c1-5-6-7-8-9-22-17-10-15(24-13(3)20)18(25-14(4)21)16(26-17)11-23-12(2)19/h6-7,15-18H,5,8-11H2,1-4H3/b7-6-/t15-,16-,17+,18+/m1/s1.
What are the key properties of [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 372.41 g/mol, XLogP of 1.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6S)-3,4-diacetyloxy-6-[(Z)-hex-3-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11222514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).