methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

C22H32O5S — CID 58519140

IUPACmethyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)[C@@H]1OC(Sc2ccccc2)(C(=O)OC)CC(C)[C@@H]1C
InChIInChI=1S/C22H32O5S/c1-7-19(26-17(5)23)16(4)20-15(3)14(2)13-22(27-20,21(24)25-6)28-18-11-9-8-10-12-18/h8-12,14-16,19-20H,7,13H2,1-6H3/t14?,15-,16+,19+,20+,22?/m0/s1
InChIKeyCDHQDCVRHDSIIP-XYHNXBSBSA-N
MW408.56 g/mol
LogP4.69
Rot. Bonds7

About methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate

methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 58519140) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
PubChem CID58519140
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Namemethyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)[C@@H]1OC(Sc2ccccc2)(C(=O)OC)CC(C)[C@@H]1C
InChIInChI=1S/C22H32O5S/c1-7-19(26-17(5)23)16(4)20-15(3)14(2)13-22(27-20,21(24)25-6)28-18-11-9-8-10-12-18/h8-12,14-16,19-20H,7,13H2,1-6H3/t14?,15-,16+,19+,20+,22?/m0/s1
InChIKeyCDHQDCVRHDSIIP-XYHNXBSBSA-N
XLogP4.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

(3R,3aR,4S,6aR)-3-methyl-4-octyl-3-phenylsulfanyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10547564
(3R,3aS,4R,6aS)-3-methyl-3-phenylsulfanyl-4-tridecyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2,6-dione
CID 10551373
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
methyl (2R)-2-hydroxy-2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10835308
methyl 2-[(1R,2R,5R)-7-oxo-2-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-1-yl]acetate
CID 10870496
(3R,4S,6S)-3-(2,2-dimethylpropyl)-6-methyl-4-(phenylsulfanylmethyl)oxan-2-one
CID 102446767
(3R,4S,5R,6S)-3-(2,2-dimethylpropyl)-5,6-dimethyl-4-(phenylsulfanylmethyl)oxan-2-one
CID 102446768
methyl (2E,4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 14182666
3-(6-Methoxycarbonylhexyl)-4-(1-phenylthio-trans-2-octenyl)oxolane-2-one
CID 20391996
Methyl 7-[2-oxo-4-(1-phenylsulfanyloct-2-enyl)oxolan-3-yl]heptanoate
CID 54314879
methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
CID 56984328
methyl 4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 58435423

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate (CID 58519140) is methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](C)[C@@H]1OC(Sc2ccccc2)(C(=O)OC)CC(C)[C@@H]1C.
What is the InChIKey of methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is CDHQDCVRHDSIIP-XYHNXBSBSA-N. The full InChI is InChI=1S/C22H32O5S/c1-7-19(26-17(5)23)16(4)20-15(3)14(2)13-22(27-20,21(24)25-6)28-18-11-9-8-10-12-18/h8-12,14-16,19-20H,7,13H2,1-6H3/t14?,15-,16+,19+,20+,22?/m0/s1.
What are the key properties of methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate?
methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 408.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 58519140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).