(3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C10H16O3 — CID 146683067

IUPAC(3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC[C@H]1C(=O)O[C@H]2C[C@@](C)(O)[C@@H](C)[C@H]21
InChIInChI=1S/C10H16O3/c1-5-8-6(2)10(3,12)4-7(8)13-9(5)11/h5-8,12H,4H2,1-3H3/t5-,6+,7+,8-,10-/m1/s1
InChIKeyZNLOKJLITCSYPQ-WASRKXDBSA-N
MW184.23 g/mol
LogP0.95
Rot. Bonds

About (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 146683067) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID146683067
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC[C@H]1C(=O)O[C@H]2C[C@@](C)(O)[C@@H](C)[C@H]21
InChIInChI=1S/C10H16O3/c1-5-8-6(2)10(3,12)4-7(8)13-9(5)11/h5-8,12H,4H2,1-3H3/t5-,6+,7+,8-,10-/m1/s1
InChIKeyZNLOKJLITCSYPQ-WASRKXDBSA-N
XLogP0.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 146683067) is (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C[C@H]1C(=O)O[C@H]2C[C@@](C)(O)[C@@H](C)[C@H]21.
What is the InChIKey of (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is ZNLOKJLITCSYPQ-WASRKXDBSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-8-6(2)10(3,12)4-7(8)13-9(5)11/h5-8,12H,4H2,1-3H3/t5-,6+,7+,8-,10-/m1/s1.
What are the key properties of (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 184.23 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,6aS)-5-hydroxy-3,4,5-trimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 146683067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).