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

C15H22O2 — CID 139590004

IUPAC(2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
SMILESCC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@H]2C1=O
InChIInChI=1S/C15H22O2/c1-8-12-11(16)7-15(12,4)10-6-14(2,3)5-9(10)13(8)17/h9-11,16H,5-7H2,1-4H3/t9-,10-,11+,15+/m0/s1
InChIKeyFLTXABKFGFSQRI-KIGUWFBYSA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds

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

(2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one (PubChem CID 139590004) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
PubChem CID139590004
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
SMILESCC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@H]2C1=O
InChIInChI=1S/C15H22O2/c1-8-12-11(16)7-15(12,4)10-6-14(2,3)5-9(10)13(8)17/h9-11,16H,5-7H2,1-4H3/t9-,10-,11+,15+/m0/s1
InChIKeyFLTXABKFGFSQRI-KIGUWFBYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
The IUPAC name of (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one (CID 139590004) is (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one.
What is the SMILES notation for (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
The canonical SMILES for (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one is CC1=C2[C@H](O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@H]2C1=O.
What is the InChIKey of (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
The InChIKey is FLTXABKFGFSQRI-KIGUWFBYSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-12-11(16)7-15(12,4)10-6-14(2,3)5-9(10)13(8)17/h9-11,16H,5-7H2,1-4H3/t9-,10-,11+,15+/m0/s1.
What are the key properties of (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one?
(2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one has a molecular weight of 234.34 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,7aS,7bR)-2-hydroxy-3,6,6,7b-tetramethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one is sourced from PubChem (CID 139590004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).