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

C10H16O3 — CID 122400506

IUPAC(3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCC1(C)[C@@H](O)C[C@H]2OC(=O)C[C@]21C
InChIInChI=1S/C10H16O3/c1-9(2)6(11)4-7-10(9,3)5-8(12)13-7/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m0/s1
InChIKeyAGIQLJRJVPBQSG-NYNCVSEMSA-N
MW184.23 g/mol
LogP1.10
Rot. Bonds

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

(3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 122400506) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID122400506
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESCC1(C)[C@@H](O)C[C@H]2OC(=O)C[C@]21C
InChIInChI=1S/C10H16O3/c1-9(2)6(11)4-7-10(9,3)5-8(12)13-7/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m0/s1
InChIKeyAGIQLJRJVPBQSG-NYNCVSEMSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one (CID 122400506) is (3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one is CC1(C)[C@@H](O)C[C@H]2OC(=O)C[C@]21C.
What is the InChIKey of (3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is AGIQLJRJVPBQSG-NYNCVSEMSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(2)6(11)4-7-10(9,3)5-8(12)13-7/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m0/s1.
What are the key properties of (3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aR)-5-hydroxy-3a,4,4-trimethyl-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 122400506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).