methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate

C16H18O5S — CID 10870981

IUPACmethyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate
SMILESCOC(=O)CC1(Sc2ccccc2)OC(=O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H18O5S/c1-19-15(18)10-16(22-12-5-3-2-4-6-12)13-8-7-11(20-13)9-14(17)21-16/h2-6,11,13H,7-10H2,1H3/t11-,13+,16?/m1/s1
InChIKeySRVNRDGHTMNVNT-QIAUWCJISA-N
MW322.38 g/mol
LogP2.53
Rot. Bonds4

About methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate

methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate (PubChem CID 10870981) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate
PubChem CID10870981
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Namemethyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate
SMILESCOC(=O)CC1(Sc2ccccc2)OC(=O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C16H18O5S/c1-19-15(18)10-16(22-12-5-3-2-4-6-12)13-8-7-11(20-13)9-14(17)21-16/h2-6,11,13H,7-10H2,1H3/t11-,13+,16?/m1/s1
InChIKeySRVNRDGHTMNVNT-QIAUWCJISA-N
XLogP2.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate with MolForge

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Related Compounds

[(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
alpha-D-Glucofuranosidurono-6,3-lactone, phenyl-2,5-di-O-acetyl-1-thio-
CID 540713
[(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
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643
[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
CID 90111817
[(3S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 126707672
(1R,2R,6R,7R)-4,4-dimethyl-11-phenylsulfanyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 11141815
methyl 2-[(3aS,4S,6S,6aS)-2,2-dimethyl-4-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 13006761
[(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate
CID 23253901
[(2R,3S,3aR,6aS)-6-acetyloxy-5-oxo-2-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 23965555
6-(Acetyloxy)-2-oxo-5-(phenylsulfanyl)hexahydrofuro[3,2-b]furan-3-yl acetate
CID 45034590
[(1S,3S,4R,5S,8S)-4-acetyloxy-7-oxo-3-phenylsulfanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 56647038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate (CID 10870981) is methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate is COC(=O)CC1(Sc2ccccc2)OC(=O)C[C@H]2CC[C@@H]1O2.
What is the InChIKey of methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate?
The InChIKey is SRVNRDGHTMNVNT-QIAUWCJISA-N. The full InChI is InChI=1S/C16H18O5S/c1-19-15(18)10-16(22-12-5-3-2-4-6-12)13-8-7-11(20-13)9-14(17)21-16/h2-6,11,13H,7-10H2,1H3/t11-,13+,16?/m1/s1.
What are the key properties of methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate?
methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate has a molecular weight of 322.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,6R)-4-oxo-2-phenylsulfanyl-3,9-dioxabicyclo[4.2.1]nonan-2-yl]acetate is sourced from PubChem (CID 10870981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).