(2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one

C15H24O2 — CID 139590005

IUPAC(2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one
SMILESC[C@H]1C(=O)[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)CC[C@@]12O
InChIInChI=1S/C15H24O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4)5-6-15(9,14)17/h9-11,17H,5-8H2,1-4H3/t9-,10+,11-,14+,15+/m0/s1
InChIKeyYFIXPNVIFRNVFU-GLRJYAJPSA-N
MW236.35 g/mol
LogP2.79
Rot. Bonds

About (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one

(2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one (PubChem CID 139590005) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one
PubChem CID139590005
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one
SMILESC[C@H]1C(=O)[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)CC[C@@]12O
InChIInChI=1S/C15H24O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4)5-6-15(9,14)17/h9-11,17H,5-8H2,1-4H3/t9-,10+,11-,14+,15+/m0/s1
InChIKeyYFIXPNVIFRNVFU-GLRJYAJPSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one?
The IUPAC name of (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one (CID 139590005) is (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one.
What is the SMILES notation for (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one?
The canonical SMILES for (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one is C[C@H]1C(=O)[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)CC[C@@]12O.
What is the InChIKey of (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one?
The InChIKey is YFIXPNVIFRNVFU-GLRJYAJPSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-12(16)10-7-13(2,3)8-11(10)14(4)5-6-15(9,14)17/h9-11,17H,5-8H2,1-4H3/t9-,10+,11-,14+,15+/m0/s1.
What are the key properties of (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one?
(2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one has a molecular weight of 236.35 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,3R,4aR,7aS,7bR)-2a-hydroxy-3,6,6,7b-tetramethyl-2,3,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-one is sourced from PubChem (CID 139590005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).