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

C14H22O2 — CID 166438055

IUPAC(2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one
SMILESCC1(C)C[C@H]2[C@H](CC[C@]3(O)CC[C@]23C)C1=O
InChIInChI=1S/C14H22O2/c1-12(2)8-10-9(11(12)15)4-5-14(16)7-6-13(10,14)3/h9-10,16H,4-8H2,1-3H3/t9-,10-,13+,14-/m0/s1
InChIKeyJPEKEWLMRJGTFI-ZNIXKSQXSA-N
MW222.33 g/mol
LogP2.54
Rot. Bonds

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

(2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one (PubChem CID 166438055) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one.

Molecular Properties

Compound Name(2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one
PubChem CID166438055
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one
SMILESCC1(C)C[C@H]2[C@H](CC[C@]3(O)CC[C@]23C)C1=O
InChIInChI=1S/C14H22O2/c1-12(2)8-10-9(11(12)15)4-5-14(16)7-6-13(10,14)3/h9-10,16H,4-8H2,1-3H3/t9-,10-,13+,14-/m0/s1
InChIKeyJPEKEWLMRJGTFI-ZNIXKSQXSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one?
The IUPAC name of (2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one (CID 166438055) is (2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one.
What is the SMILES notation for (2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one?
The canonical SMILES for (2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one is CC1(C)C[C@H]2[C@H](CC[C@]3(O)CC[C@]23C)C1=O.
What is the InChIKey of (2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one?
The InChIKey is JPEKEWLMRJGTFI-ZNIXKSQXSA-N. The full InChI is InChI=1S/C14H22O2/c1-12(2)8-10-9(11(12)15)4-5-14(16)7-6-13(10,14)3/h9-10,16H,4-8H2,1-3H3/t9-,10-,13+,14-/m0/s1.
What are the key properties of (2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one?
(2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one has a molecular weight of 222.33 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,4aS,7aS,7bR)-2a-hydroxy-6,6,7b-trimethyl-2,3,4,4a,7,7a-hexahydro-1H-cyclobuta[e]inden-5-one is sourced from PubChem (CID 166438055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).