(7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one

C15H20O3 — CID 139589998

IUPAC(7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one
SMILESCC1=C2CC[C@]2(C)[C@]2(O)C(=CC(C)(C)[C@H]2O)C1=O
InChIInChI=1S/C15H20O3/c1-8-9-5-6-14(9,4)15(18)10(11(8)16)7-13(2,3)12(15)17/h7,12,17-18H,5-6H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyQUANYNAZEOWVLR-SNPRPXQTSA-N
MW248.32 g/mol
LogP1.74
Rot. Bonds

About (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one

(7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one (PubChem CID 139589998) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one
PubChem CID139589998
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one
SMILESCC1=C2CC[C@]2(C)[C@]2(O)C(=CC(C)(C)[C@H]2O)C1=O
InChIInChI=1S/C15H20O3/c1-8-9-5-6-14(9,4)15(18)10(11(8)16)7-13(2,3)12(15)17/h7,12,17-18H,5-6H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyQUANYNAZEOWVLR-SNPRPXQTSA-N
XLogP1.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one?
The IUPAC name of (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one (CID 139589998) is (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one.
What is the SMILES notation for (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one?
The canonical SMILES for (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one is CC1=C2CC[C@]2(C)[C@]2(O)C(=CC(C)(C)[C@H]2O)C1=O.
What is the InChIKey of (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one?
The InChIKey is QUANYNAZEOWVLR-SNPRPXQTSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-9-5-6-14(9,4)15(18)10(11(8)16)7-13(2,3)12(15)17/h7,12,17-18H,5-6H2,1-4H3/t12-,14+,15+/m1/s1.
What are the key properties of (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one?
(7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one has a molecular weight of 248.32 g/mol, XLogP of 1.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS,7bS)-7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one is sourced from PubChem (CID 139589998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).