methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate

C20H26O8S — CID 102231640

IUPACmethyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate
SMILESCOC(=O)[C@@H](O)CS[C@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1
InChIInChI=1S/C20H26O8S/c1-11-4-3-5-14(29-10-17(24)20(26)27-2)9-16(23)19-12(7-18(25)28-11)6-13(21)8-15(19)22/h6,8,11,14,17,21-22,24H,3-5,7,9-10H2,1-2H3/t11-,14-,17-/m0/s1
InChIKeyYXJPFYMQMMDSJU-YLVFBTJISA-N
MW426.49 g/mol
LogP1.96
Rot. Bonds4

About methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate

methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate (PubChem CID 102231640) has the molecular formula C20H26O8S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate
PubChem CID102231640
Molecular FormulaC20H26O8S
Molecular Weight426.49 g/mol
Exact Mass426.13
IUPAC Namemethyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate
SMILESCOC(=O)[C@@H](O)CS[C@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1
InChIInChI=1S/C20H26O8S/c1-11-4-3-5-14(29-10-17(24)20(26)27-2)9-16(23)19-12(7-18(25)28-11)6-13(21)8-15(19)22/h6,8,11,14,17,21-22,24H,3-5,7,9-10H2,1-2H3/t11-,14-,17-/m0/s1
InChIKeyYXJPFYMQMMDSJU-YLVFBTJISA-N
XLogP1.96
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate?
The IUPAC name of methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate (CID 102231640) is methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate?
The canonical SMILES for methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate is COC(=O)[C@@H](O)CS[C@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1.
What is the InChIKey of methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate?
The InChIKey is YXJPFYMQMMDSJU-YLVFBTJISA-N. The full InChI is InChI=1S/C20H26O8S/c1-11-4-3-5-14(29-10-17(24)20(26)27-2)9-16(23)19-12(7-18(25)28-11)6-13(21)8-15(19)22/h6,8,11,14,17,21-22,24H,3-5,7,9-10H2,1-2H3/t11-,14-,17-/m0/s1.
What are the key properties of methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate?
methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate has a molecular weight of 426.49 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[[(5S,9S)-13,15-dihydroxy-5-methyl-3,11-dioxo-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-9-yl]sulfanyl]-2-hydroxypropanoate is sourced from PubChem (CID 102231640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).