methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate

C15H12O7 — CID 156581331

IUPACmethyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)c2c(O)cc(C)c3c(O)cc(O)c1c23
InChIInChI=1S/C15H12O7/c1-5-3-6(16)11-12-9(5)7(17)4-8(18)10(12)13(15(20)21-2)22-14(11)19/h3-4,13,16-18H,1-2H3/t13-/m0/s1
InChIKeyLXHREDOESZYXDT-ZDUSSCGKSA-N
MW304.25 g/mol
LogP1.65
Rot. Bonds1

About methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate

methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate (PubChem CID 156581331) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate
PubChem CID156581331
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Namemethyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)c2c(O)cc(C)c3c(O)cc(O)c1c23
InChIInChI=1S/C15H12O7/c1-5-3-6(16)11-12-9(5)7(17)4-8(18)10(12)13(15(20)21-2)22-14(11)19/h3-4,13,16-18H,1-2H3/t13-/m0/s1
InChIKeyLXHREDOESZYXDT-ZDUSSCGKSA-N
XLogP1.65
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate?
The IUPAC name of methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate (CID 156581331) is methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate.
What is the SMILES notation for methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate?
The canonical SMILES for methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate is COC(=O)[C@H]1OC(=O)c2c(O)cc(C)c3c(O)cc(O)c1c23.
What is the InChIKey of methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate?
The InChIKey is LXHREDOESZYXDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12O7/c1-5-3-6(16)11-12-9(5)7(17)4-8(18)10(12)13(15(20)21-2)22-14(11)19/h3-4,13,16-18H,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate?
methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate has a molecular weight of 304.25 g/mol, XLogP of 1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate is sourced from PubChem (CID 156581331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).