[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate

C18H22O8 — CID 10067527

IUPAC[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate
SMILES[2H]C1[C@H](Oc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O8/c1-11(19)22-10-16-18(24-13(3)21)15(23-12(2)20)9-17(26-16)25-14-7-5-4-6-8-14/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17-,18-/m1/s1/i9D/t9?,15-,16-,17-,18-
InChIKeyZLNOUVXLATXOGX-UEUIXVLRSA-N
MW367.37 g/mol
LogP1.61
Rot. Bonds6

About [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate

[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate (PubChem CID 10067527) has the molecular formula C18H22O8 and a molecular weight of 367.37 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate
PubChem CID10067527
Molecular FormulaC18H22O8
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate
SMILES[2H]C1[C@H](Oc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O8/c1-11(19)22-10-16-18(24-13(3)21)15(23-12(2)20)9-17(26-16)25-14-7-5-4-6-8-14/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17-,18-/m1/s1/i9D/t9?,15-,16-,17-,18-
InChIKeyZLNOUVXLATXOGX-UEUIXVLRSA-N
XLogP1.61
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-deuterio-6-methoxyoxan-2-yl]methyl acetate
CID 25240654
[(2R,3S,4R,6S)-3,4-diacetyloxy-5-deuterio-6-ethoxyoxan-2-yl]methyl acetate
CID 10064530
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
CID 11328104
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate
CID 23380344
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate (CID 10067527) is [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate is [2H]C1[C@H](Oc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate?
The InChIKey is ZLNOUVXLATXOGX-UEUIXVLRSA-N. The full InChI is InChI=1S/C18H22O8/c1-11(19)22-10-16-18(24-13(3)21)15(23-12(2)20)9-17(26-16)25-14-7-5-4-6-8-14/h4-8,15-18H,9-10H2,1-3H3/t15-,16-,17-,18-/m1/s1/i9D/t9?,15-,16-,17-,18-.
What are the key properties of [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate has a molecular weight of 367.37 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10067527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).