methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate

C12H18O4 — CID 139586572

IUPACmethyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate
SMILESCOC(=O)C1=C[C@@H](C)C[C@H]2CC[C@@H](O)[C@@]12O
InChIInChI=1S/C12H18O4/c1-7-5-8-3-4-10(13)12(8,15)9(6-7)11(14)16-2/h6-8,10,13,15H,3-5H2,1-2H3/t7-,8+,10+,12-/m0/s1
InChIKeyORSSYGLEOAUGLC-PUJIEXKFSA-N
MW226.27 g/mol
LogP0.63
Rot. Bonds1

About methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate

methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate (PubChem CID 139586572) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate
PubChem CID139586572
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate
SMILESCOC(=O)C1=C[C@@H](C)C[C@H]2CC[C@@H](O)[C@@]12O
InChIInChI=1S/C12H18O4/c1-7-5-8-3-4-10(13)12(8,15)9(6-7)11(14)16-2/h6-8,10,13,15H,3-5H2,1-2H3/t7-,8+,10+,12-/m0/s1
InChIKeyORSSYGLEOAUGLC-PUJIEXKFSA-N
XLogP0.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?
The IUPAC name of methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate (CID 139586572) is methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate.
What is the SMILES notation for methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?
The canonical SMILES for methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate is COC(=O)C1=C[C@@H](C)C[C@H]2CC[C@@H](O)[C@@]12O.
What is the InChIKey of methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?
The InChIKey is ORSSYGLEOAUGLC-PUJIEXKFSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-5-8-3-4-10(13)12(8,15)9(6-7)11(14)16-2/h6-8,10,13,15H,3-5H2,1-2H3/t7-,8+,10+,12-/m0/s1.
What are the key properties of methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?
methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate is sourced from PubChem (CID 139586572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).