[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate

C18H22O8 — CID 169100342

IUPAC[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
SMILESCOc1ccc([C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C18H22O8/c1-10(19)24-15-9-23-16(13-5-7-14(22-4)8-6-13)18(26-12(3)21)17(15)25-11(2)20/h5-8,15-18H,9H2,1-4H3/t15-,16+,17+,18+/m1/s1
InChIKeyGATGDAOVJOTZHF-OWSLCNJRSA-N
MW366.37 g/mol
LogP1.56
Rot. Bonds5

About [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate

[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate (PubChem CID 169100342) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
PubChem CID169100342
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
SMILESCOc1ccc([C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C18H22O8/c1-10(19)24-15-9-23-16(13-5-7-14(22-4)8-6-13)18(26-12(3)21)17(15)25-11(2)20/h5-8,15-18H,9H2,1-4H3/t15-,16+,17+,18+/m1/s1
InChIKeyGATGDAOVJOTZHF-OWSLCNJRSA-N
XLogP1.56
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate (CID 169100342) is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate is COc1ccc([C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate?
The InChIKey is GATGDAOVJOTZHF-OWSLCNJRSA-N. The full InChI is InChI=1S/C18H22O8/c1-10(19)24-15-9-23-16(13-5-7-14(22-4)8-6-13)18(26-12(3)21)17(15)25-11(2)20/h5-8,15-18H,9H2,1-4H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate?
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate has a molecular weight of 366.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate is sourced from PubChem (CID 169100342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).