(3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one

C15H24O2 — CID 162786823

IUPAC(3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one
SMILESCC1(C)C(O)C[C@@]2(C)CCC(=O)[C@@H]3CCC[C@]312
InChIInChI=1S/C15H24O2/c1-13(2)12(17)9-14(3)8-6-11(16)10-5-4-7-15(10,13)14/h10,12,17H,4-9H2,1-3H3/t10-,12?,14+,15-/m0/s1
InChIKeyGXPCESJRNSBMKL-KZQPRWOGSA-N
MW236.35 g/mol
LogP2.93
Rot. Bonds

About (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one

(3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one (PubChem CID 162786823) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one.

Molecular Properties

Compound Name(3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one
PubChem CID162786823
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one
SMILESCC1(C)C(O)C[C@@]2(C)CCC(=O)[C@@H]3CCC[C@]312
InChIInChI=1S/C15H24O2/c1-13(2)12(17)9-14(3)8-6-11(16)10-5-4-7-15(10,13)14/h10,12,17H,4-9H2,1-3H3/t10-,12?,14+,15-/m0/s1
InChIKeyGXPCESJRNSBMKL-KZQPRWOGSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one?
The IUPAC name of (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one (CID 162786823) is (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one.
What is the SMILES notation for (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one?
The canonical SMILES for (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one is CC1(C)C(O)C[C@@]2(C)CCC(=O)[C@@H]3CCC[C@]312.
What is the InChIKey of (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one?
The InChIKey is GXPCESJRNSBMKL-KZQPRWOGSA-N. The full InChI is InChI=1S/C15H24O2/c1-13(2)12(17)9-14(3)8-6-11(16)10-5-4-7-15(10,13)14/h10,12,17H,4-9H2,1-3H3/t10-,12?,14+,15-/m0/s1.
What are the key properties of (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one?
(3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one has a molecular weight of 236.35 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR,9aR)-2-hydroxy-1,1,3a-trimethyl-2,3,4,5,6a,7,8,9-octahydrocyclopenta[d]inden-6-one is sourced from PubChem (CID 162786823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).