[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate

C14H20O8S — CID 101100292

IUPAC[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CSC[C@H]1OC(C)=O
InChIInChI=1S/C14H20O8S/c1-7(15)19-11-5-23-6-12(20-8(2)16)14(22-10(4)18)13(11)21-9(3)17/h11-14H,5-6H2,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyIUTTUVFRKKSKKS-AAVRWANBSA-N
MW348.37 g/mol
LogP0.46
Rot. Bonds4

About [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate

[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate (PubChem CID 101100292) has the molecular formula C14H20O8S and a molecular weight of 348.37 g/mol. Its IUPAC name is [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate
PubChem CID101100292
Molecular FormulaC14H20O8S
Molecular Weight348.37 g/mol
Exact Mass348.09
IUPAC Name[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CSC[C@H]1OC(C)=O
InChIInChI=1S/C14H20O8S/c1-7(15)19-11-5-23-6-12(20-8(2)16)14(22-10(4)18)13(11)21-9(3)17/h11-14H,5-6H2,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyIUTTUVFRKKSKKS-AAVRWANBSA-N
XLogP0.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3E,9S,10S,11R)-9,10,11-triacetyloxy-1,6-dithiacyclododec-3-en-8-yl] acetate
CID 177480914
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-hydroxythian-3-yl] acetate
CID 23240188
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3S,4R)-4-(acetylcarbamoylamino)thiolan-3-yl] acetate
CID 7127106
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,5S)-4,5-diacetyloxyselenan-3-yl] acetate
CID 11738808
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate?
The IUPAC name of [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate (CID 101100292) is [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CSC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate?
The InChIKey is IUTTUVFRKKSKKS-AAVRWANBSA-N. The full InChI is InChI=1S/C14H20O8S/c1-7(15)19-11-5-23-6-12(20-8(2)16)14(22-10(4)18)13(11)21-9(3)17/h11-14H,5-6H2,1-4H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate?
[(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate has a molecular weight of 348.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate is sourced from PubChem (CID 101100292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).