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

C19H32O7S — CID 13325466

IUPAC[(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate
SMILESCCCCCCCCS[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H32O7S/c1-5-6-7-8-9-10-11-27-19-18(26-15(4)22)17(25-14(3)21)16(12-23-19)24-13(2)20/h16-19H,5-12H2,1-4H3/t16-,17+,18-,19+/m1/s1
InChIKeyQVIDDKDHRSQIDG-HCXYKTFWSA-N
MW404.53 g/mol
LogP3.23
Rot. Bonds11

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate (PubChem CID 13325466) has the molecular formula C19H32O7S and a molecular weight of 404.53 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate
PubChem CID13325466
Molecular FormulaC19H32O7S
Molecular Weight404.53 g/mol
Exact Mass404.19
IUPAC Name[(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate
SMILESCCCCCCCCS[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H32O7S/c1-5-6-7-8-9-10-11-27-19-18(26-15(4)22)17(25-14(3)21)16(12-23-19)24-13(2)20/h16-19H,5-12H2,1-4H3/t16-,17+,18-,19+/m1/s1
InChIKeyQVIDDKDHRSQIDG-HCXYKTFWSA-N
XLogP3.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate
CID 162510937
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
CID 14215080
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate
CID 70572110
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
(2R,3R,4S,5R)-2-dodecylsulfanyloxane-3,4,5-triol
CID 70544677
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-octadecylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10843411
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate (CID 13325466) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate is CCCCCCCCS[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate?
The InChIKey is QVIDDKDHRSQIDG-HCXYKTFWSA-N. The full InChI is InChI=1S/C19H32O7S/c1-5-6-7-8-9-10-11-27-19-18(26-15(4)22)17(25-14(3)21)16(12-23-19)24-13(2)20/h16-19H,5-12H2,1-4H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate has a molecular weight of 404.53 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 13325466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).