(6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate

C16H16O7S — CID 540713

IUPAC(6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate
SMILESCC(=O)OC1C(=O)OC2C(OC(C)=O)C(Sc3ccccc3)OC12
InChIInChI=1S/C16H16O7S/c1-8(17)20-13-11-12(22-15(13)19)14(21-9(2)18)16(23-11)24-10-6-4-3-5-7-10/h3-7,11-14,16H,1-2H3
InChIKeyDUSGJDDOTVBFQB-UHFFFAOYSA-N
MW352.36 g/mol
LogP1.29
Rot. Bonds4

About (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate

(6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate (PubChem CID 540713) has the molecular formula C16H16O7S and a molecular weight of 352.36 g/mol. Its IUPAC name is (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate
PubChem CID540713
Molecular FormulaC16H16O7S
Molecular Weight352.36 g/mol
Exact Mass352.06
IUPAC Name(6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate
SMILESCC(=O)OC1C(=O)OC2C(OC(C)=O)C(Sc3ccccc3)OC12
InChIInChI=1S/C16H16O7S/c1-8(17)20-13-11-12(22-15(13)19)14(21-9(2)18)16(23-11)24-10-6-4-3-5-7-10/h3-7,11-14,16H,1-2H3
InChIKeyDUSGJDDOTVBFQB-UHFFFAOYSA-N
XLogP1.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate with MolForge

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Launch Full Analysis

Related Compounds

beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
CID 15507916
Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
methyl (1S,4S,6R)-1,4-dimethyl-3-oxo-6-(phenylsulfanylmethyl)-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 168330947
Methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate
CID 3596585
Methyl 3,4,5-triacetyloxy-6-(benzenesulfonyl)oxane-2-carboxylate
CID 3596586
[(2S,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 145923938
(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid
CID 20677801
[(2R,3R,3aS,6S,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 21970482
(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 59943995
(2S,3S,4R,5R,6S)-5-hydroxy-3-methoxy-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 70258866
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate?
The IUPAC name of (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate (CID 540713) is (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate.
What is the SMILES notation for (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate?
The canonical SMILES for (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate is CC(=O)OC1C(=O)OC2C(OC(C)=O)C(Sc3ccccc3)OC12.
What is the InChIKey of (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate?
The InChIKey is DUSGJDDOTVBFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7S/c1-8(17)20-13-11-12(22-15(13)19)14(21-9(2)18)16(23-11)24-10-6-4-3-5-7-10/h3-7,11-14,16H,1-2H3.
What are the key properties of (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate?
(6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate has a molecular weight of 352.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl) acetate is sourced from PubChem (CID 540713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).