[(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate

C15H24O7 — CID 58940486

IUPAC[(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate
SMILESCC[C@@H]1C[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)O1
InChIInChI=1S/C15H24O7/c1-6-12-7-8(2)13(19-9(3)16)14(20-10(4)17)15(22-12)21-11(5)18/h8,12-15H,6-7H2,1-5H3/t8-,12+,13+,14+,15?/m0/s1
InChIKeyBBODWTSOOIHTGP-ZELHWBEASA-N
MW316.35 g/mol
LogP1.57
Rot. Bonds4

About [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate

[(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate (PubChem CID 58940486) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate
PubChem CID58940486
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate
SMILESCC[C@@H]1C[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)O1
InChIInChI=1S/C15H24O7/c1-6-12-7-8(2)13(19-9(3)16)14(20-10(4)17)15(22-12)21-11(5)18/h8,12-15H,6-7H2,1-5H3/t8-,12+,13+,14+,15?/m0/s1
InChIKeyBBODWTSOOIHTGP-ZELHWBEASA-N
XLogP1.57
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.57
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

[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate?
The IUPAC name of [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate (CID 58940486) is [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate?
The canonical SMILES for [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate is CC[C@@H]1C[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)O1.
What is the InChIKey of [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate?
The InChIKey is BBODWTSOOIHTGP-ZELHWBEASA-N. The full InChI is InChI=1S/C15H24O7/c1-6-12-7-8(2)13(19-9(3)16)14(20-10(4)17)15(22-12)21-11(5)18/h8,12-15H,6-7H2,1-5H3/t8-,12+,13+,14+,15?/m0/s1.
What are the key properties of [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate?
[(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate has a molecular weight of 316.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,7R)-2,3-diacetyloxy-7-ethyl-5-methyloxepan-4-yl] acetate is sourced from PubChem (CID 58940486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).