[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate

C18H25ClO10 — CID 174244171

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate
SMILESC=CCC(Cl)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25ClO10/c1-6-7-14(19)29-18-17(27-12(5)23)16(26-11(4)22)15(25-10(3)21)13(28-18)8-24-9(2)20/h6,13-18H,1,7-8H2,2-5H3/t13-,14?,15+,16+,17-,18+/m1/s1
InChIKeyWQTHUJWKEVLBQN-VRBIZGRRSA-N
MW436.84 g/mol
LogP1.23
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate (PubChem CID 174244171) has the molecular formula C18H25ClO10 and a molecular weight of 436.84 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate
PubChem CID174244171
Molecular FormulaC18H25ClO10
Molecular Weight436.84 g/mol
Exact Mass436.11
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate
SMILESC=CCC(Cl)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H25ClO10/c1-6-7-14(19)29-18-17(27-12(5)23)16(26-11(4)22)15(25-10(3)21)13(28-18)8-24-9(2)20/h6,13-18H,1,7-8H2,2-5H3/t13-,14?,15+,16+,17-,18+/m1/s1
InChIKeyWQTHUJWKEVLBQN-VRBIZGRRSA-N
XLogP1.23
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 7077020
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 67641245
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 16739319
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate (CID 174244171) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate is C=CCC(Cl)O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate?
The InChIKey is WQTHUJWKEVLBQN-VRBIZGRRSA-N. The full InChI is InChI=1S/C18H25ClO10/c1-6-7-14(19)29-18-17(27-12(5)23)16(26-11(4)22)15(25-10(3)21)13(28-18)8-24-9(2)20/h6,13-18H,1,7-8H2,2-5H3/t13-,14?,15+,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate has a molecular weight of 436.84 g/mol, XLogP of 1.23, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 174244171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).