(3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one

C10H16O2 — CID 11217473

IUPAC(3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
SMILESC[C@@H]1CC[C@H]2[C@@H]1C(=O)OC2(C)C
InChIInChI=1S/C10H16O2/c1-6-4-5-7-8(6)9(11)12-10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeyLIISBTATGMRIML-GJMOJQLCSA-N
MW168.24 g/mol
LogP1.98
Rot. Bonds

About (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one

(3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one (PubChem CID 11217473) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
PubChem CID11217473
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one
SMILESC[C@@H]1CC[C@H]2[C@@H]1C(=O)OC2(C)C
InChIInChI=1S/C10H16O2/c1-6-4-5-7-8(6)9(11)12-10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1
InChIKeyLIISBTATGMRIML-GJMOJQLCSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
The IUPAC name of (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one (CID 11217473) is (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one.
What is the SMILES notation for (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
The canonical SMILES for (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one is C[C@@H]1CC[C@H]2[C@@H]1C(=O)OC2(C)C.
What is the InChIKey of (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
The InChIKey is LIISBTATGMRIML-GJMOJQLCSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-4-5-7-8(6)9(11)12-10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1.
What are the key properties of (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one?
(3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-3,3,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1-one is sourced from PubChem (CID 11217473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).