methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

C11H16O7 — CID 46879345

IUPACmethyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](O)[C@H](O)C2(C)O
InChIInChI=1S/C11H16O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h3,5-8,10,12-13,15-16H,1-2H3/t5-,6-,7+,8+,10?,11?/m1/s1
InChIKeyKDLPGKIZDNSZPG-GBMUQSRFSA-N
MW260.24 g/mol
LogP-1.89
Rot. Bonds1

About methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 46879345) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID46879345
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Namemethyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](O)[C@H](O)C2(C)O
InChIInChI=1S/C11H16O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h3,5-8,10,12-13,15-16H,1-2H3/t5-,6-,7+,8+,10?,11?/m1/s1
InChIKeyKDLPGKIZDNSZPG-GBMUQSRFSA-N
XLogP-1.89
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 46879345) is methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](O)[C@H](O)C2(C)O.
What is the InChIKey of methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is KDLPGKIZDNSZPG-GBMUQSRFSA-N. The full InChI is InChI=1S/C11H16O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h3,5-8,10,12-13,15-16H,1-2H3/t5-,6-,7+,8+,10?,11?/m1/s1.
What are the key properties of methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?
methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 260.24 g/mol, XLogP of -1.89, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 46879345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).