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

C14H22O7 — CID 173417259

IUPAC[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
SMILESCCC[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O7/c1-5-6-11-13(20-9(3)16)14(21-10(4)17)12(7-18-11)19-8(2)15/h11-14H,5-7H2,1-4H3/t11-,12+,13+,14+/m0/s1
InChIKeyNYGBSFXWJOPPLN-REWJHTLYSA-N
MW302.32 g/mol
LogP0.98
Rot. Bonds5

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

[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate (PubChem CID 173417259) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
PubChem CID173417259
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
SMILESCCC[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O7/c1-5-6-11-13(20-9(3)16)14(21-10(4)17)12(7-18-11)19-8(2)15/h11-14H,5-7H2,1-4H3/t11-,12+,13+,14+/m0/s1
InChIKeyNYGBSFXWJOPPLN-REWJHTLYSA-N
XLogP0.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
ethyl 2-oxo-3-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]propanoate
CID 14283533
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[4-acetyloxy-5-(methoxymethyl)oxolan-3-yl] acetate
CID 526631
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate (CID 173417259) is [(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate is CCC[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate?
The InChIKey is NYGBSFXWJOPPLN-REWJHTLYSA-N. The full InChI is InChI=1S/C14H22O7/c1-5-6-11-13(20-9(3)16)14(21-10(4)17)12(7-18-11)19-8(2)15/h11-14H,5-7H2,1-4H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of [(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate?
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate has a molecular weight of 302.32 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate is sourced from PubChem (CID 173417259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).