[(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate

C14H18O7S — CID 15835033

IUPAC[(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](SC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C14H18O7S/c1-7(15)19-11-5-6-12(22-10(4)18)14(21-9(3)17)13(11)20-8(2)16/h5-6,11-14H,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyITUMFALOLBZZPQ-MQYQWHSLSA-N
MW330.36 g/mol
LogP1.00
Rot. Bonds4

About [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate

[(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate (PubChem CID 15835033) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate
PubChem CID15835033
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name[(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](SC(C)=O)C=C[C@H]1OC(C)=O
InChIInChI=1S/C14H18O7S/c1-7(15)19-11-5-6-12(22-10(4)18)14(21-9(3)17)13(11)20-8(2)16/h5-6,11-14H,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyITUMFALOLBZZPQ-MQYQWHSLSA-N
XLogP1.00
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate (CID 15835033) is [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](SC(C)=O)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate?
The InChIKey is ITUMFALOLBZZPQ-MQYQWHSLSA-N. The full InChI is InChI=1S/C14H18O7S/c1-7(15)19-11-5-6-12(22-10(4)18)14(21-9(3)17)13(11)20-8(2)16/h5-6,11-14H,1-4H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate?
[(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate has a molecular weight of 330.36 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 15835033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).