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

C18H26O10 — CID 10993101

IUPAC[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate
SMILESCC(=O)CC[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/C18H26O10/c1-9(19)6-7-14-16(25-11(3)21)18(27-13(5)23)17(26-12(4)22)15(28-14)8-24-10(2)20/h14-18H,6-8H2,1-5H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyDAYIHQUXPHZSJD-UYTYNIKBSA-N
MW402.40 g/mol
LogP0.48
Rot. Bonds8

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

[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate (PubChem CID 10993101) has the molecular formula C18H26O10 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate
PubChem CID10993101
Molecular FormulaC18H26O10
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate
SMILESCC(=O)CC[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/C18H26O10/c1-9(19)6-7-14-16(25-11(3)21)18(27-13(5)23)17(26-12(4)22)15(28-14)8-24-10(2)20/h14-18H,6-8H2,1-5H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyDAYIHQUXPHZSJD-UYTYNIKBSA-N
XLogP0.48
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,6R)-3,4,5-triacetyloxy-6-(3-chloropropyl)oxan-2-yl]methyl acetate
CID 88974086
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-bromopropyl)oxan-2-yl]methyl acetate
CID 102019574
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 26470348
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate
CID 101341480
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate (CID 10993101) is [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate is CC(=O)CC[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,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate?
The InChIKey is DAYIHQUXPHZSJD-UYTYNIKBSA-N. The full InChI is InChI=1S/C18H26O10/c1-9(19)6-7-14-16(25-11(3)21)18(27-13(5)23)17(26-12(4)22)15(28-14)8-24-10(2)20/h14-18H,6-8H2,1-5H3/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate has a molecular weight of 402.40 g/mol, XLogP of 0.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(3-oxobutyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10993101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).