(3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one

C10H16O4 — CID 146683066

IUPAC(3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1[C@H]2[C@@H](C[C@]1(C)O)OC(=O)[C@]2(C)O
InChIInChI=1S/C10H16O4/c1-5-7-6(4-9(5,2)12)14-8(11)10(7,3)13/h5-7,12-13H,4H2,1-3H3/t5-,6-,7+,9+,10-/m1/s1
InChIKeyORCDXOHZCRZPRS-FOWOUKQUSA-N
MW200.23 g/mol
LogP0.07
Rot. Bonds

About (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one

(3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 146683066) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID146683066
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1[C@H]2[C@@H](C[C@]1(C)O)OC(=O)[C@]2(C)O
InChIInChI=1S/C10H16O4/c1-5-7-6(4-9(5,2)12)14-8(11)10(7,3)13/h5-7,12-13H,4H2,1-3H3/t5-,6-,7+,9+,10-/m1/s1
InChIKeyORCDXOHZCRZPRS-FOWOUKQUSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one (CID 146683066) is (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one is C[C@@H]1[C@H]2[C@@H](C[C@]1(C)O)OC(=O)[C@]2(C)O.
What is the InChIKey of (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is ORCDXOHZCRZPRS-FOWOUKQUSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-7-6(4-9(5,2)12)14-8(11)10(7,3)13/h5-7,12-13H,4H2,1-3H3/t5-,6-,7+,9+,10-/m1/s1.
What are the key properties of (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one?
(3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 200.23 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,6aR)-3,5-dihydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 146683066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).