(4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

C9H14O4 — CID 101260546

IUPAC(4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@]1(O)C[C@@H](O)[C@@H]2CC(=O)OC[C@@H]21
InChIInChI=1S/C9H14O4/c1-9(12)3-7(10)5-2-8(11)13-4-6(5)9/h5-7,10,12H,2-4H2,1H3/t5-,6+,7-,9+/m1/s1
InChIKeyLKZXAOPEOQRJLJ-AYHNYZOXSA-N
MW186.21 g/mol
LogP-0.32
Rot. Bonds

About (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

(4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 101260546) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID101260546
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@]1(O)C[C@@H](O)[C@@H]2CC(=O)OC[C@@H]21
InChIInChI=1S/C9H14O4/c1-9(12)3-7(10)5-2-8(11)13-4-6(5)9/h5-7,10,12H,2-4H2,1H3/t5-,6+,7-,9+/m1/s1
InChIKeyLKZXAOPEOQRJLJ-AYHNYZOXSA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (CID 101260546) is (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is C[C@]1(O)C[C@@H](O)[C@@H]2CC(=O)OC[C@@H]21.
What is the InChIKey of (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is LKZXAOPEOQRJLJ-AYHNYZOXSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(12)3-7(10)5-2-8(11)13-4-6(5)9/h5-7,10,12H,2-4H2,1H3/t5-,6+,7-,9+/m1/s1.
What are the key properties of (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
(4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 186.21 g/mol, XLogP of -0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,7S,7aR)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 101260546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).