methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate

C11H18O6 — CID 162937696

IUPACmethyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@H]1CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O
InChIInChI=1S/C11H18O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,10,12,14-15H,3-4H2,1-2H3/t5-,6+,7-,8+,10+,11-/m0/s1
InChIKeyNLKBOVSOZQNIHR-XGAMTPOYSA-N
MW246.26 g/mol
LogP-1.13
Rot. Bonds1

About methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate

methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 162937696) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID162937696
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@H]1CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O
InChIInChI=1S/C11H18O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,10,12,14-15H,3-4H2,1-2H3/t5-,6+,7-,8+,10+,11-/m0/s1
InChIKeyNLKBOVSOZQNIHR-XGAMTPOYSA-N
XLogP-1.13
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 162937696) is methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)[C@H]1CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O.
What is the InChIKey of methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is NLKBOVSOZQNIHR-XGAMTPOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,10,12,14-15H,3-4H2,1-2H3/t5-,6+,7-,8+,10+,11-/m0/s1.
What are the key properties of methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate?
methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 246.26 g/mol, XLogP of -1.13, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162937696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).