[(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate

C21H24O8S — CID 100942467

IUPAC[(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC(Sc2ccccc2)=C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24O8S/c1-12(22)26-11-16-10-18(30-17-8-6-5-7-9-17)20(28-14(3)24)21(29-15(4)25)19(16)27-13(2)23/h5-9,16,19,21H,10-11H2,1-4H3/t16-,19-,21+/m0/s1
InChIKeyHYQZJNMBSPNYMT-NBHGPNQESA-N
MW436.48 g/mol
LogP3.00
Rot. Bonds7

About [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate

[(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate (PubChem CID 100942467) has the molecular formula C21H24O8S and a molecular weight of 436.48 g/mol. Its IUPAC name is [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate
PubChem CID100942467
Molecular FormulaC21H24O8S
Molecular Weight436.48 g/mol
Exact Mass436.12
IUPAC Name[(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC(Sc2ccccc2)=C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24O8S/c1-12(22)26-11-16-10-18(30-17-8-6-5-7-9-17)20(28-14(3)24)21(29-15(4)25)19(16)27-13(2)23/h5-9,16,19,21H,10-11H2,1-4H3/t16-,19-,21+/m0/s1
InChIKeyHYQZJNMBSPNYMT-NBHGPNQESA-N
XLogP3.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
(5-formyl-5-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
CID 134936062
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
CID 145129125
[(2S,3R,4R)-2,3,4,5-tetraacetyloxy-3,4-dihydro-2H-pyran-6-yl]methyl acetate
CID 70003343
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 145013221
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate (CID 100942467) is [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@@H]1CC(Sc2ccccc2)=C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate?
The InChIKey is HYQZJNMBSPNYMT-NBHGPNQESA-N. The full InChI is InChI=1S/C21H24O8S/c1-12(22)26-11-16-10-18(30-17-8-6-5-7-9-17)20(28-14(3)24)21(29-15(4)25)19(16)27-13(2)23/h5-9,16,19,21H,10-11H2,1-4H3/t16-,19-,21+/m0/s1.
What are the key properties of [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate?
[(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate has a molecular weight of 436.48 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S)-4,5,6-triacetyloxy-3-phenylsulfanylcyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 100942467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).