methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate

C14H20O5 — CID 25179415

IUPACmethyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]23CCC[C@]2(O)[C@@H](O)[C@H]1C(=O)C3
InChIInChI=1S/C14H20O5/c1-12(11(17)19-2)7-13-4-3-5-14(13,18)10(16)9(12)8(15)6-13/h9-10,16,18H,3-7H2,1-2H3/t9-,10+,12-,13-,14+/m1/s1
InChIKeyWMACTQMMRXHGCB-ZJMQZLNVSA-N
MW268.31 g/mol
LogP0.42
Rot. Bonds1

About methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate

methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate (PubChem CID 25179415) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate
PubChem CID25179415
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]23CCC[C@]2(O)[C@@H](O)[C@H]1C(=O)C3
InChIInChI=1S/C14H20O5/c1-12(11(17)19-2)7-13-4-3-5-14(13,18)10(16)9(12)8(15)6-13/h9-10,16,18H,3-7H2,1-2H3/t9-,10+,12-,13-,14+/m1/s1
InChIKeyWMACTQMMRXHGCB-ZJMQZLNVSA-N
XLogP0.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate?
The IUPAC name of methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate (CID 25179415) is methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate.
What is the SMILES notation for methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate?
The canonical SMILES for methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate is COC(=O)[C@]1(C)C[C@]23CCC[C@]2(O)[C@@H](O)[C@H]1C(=O)C3.
What is the InChIKey of methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate?
The InChIKey is WMACTQMMRXHGCB-ZJMQZLNVSA-N. The full InChI is InChI=1S/C14H20O5/c1-12(11(17)19-2)7-13-4-3-5-14(13,18)10(16)9(12)8(15)6-13/h9-10,16,18H,3-7H2,1-2H3/t9-,10+,12-,13-,14+/m1/s1.
What are the key properties of methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate?
methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6S,7S,8R)-5,6-dihydroxy-8-methyl-11-oxotricyclo[5.2.2.01,5]undecane-8-carboxylate is sourced from PubChem (CID 25179415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).