(7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one

C15H20O2 — CID 139590003

IUPAC(7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
SMILESCC1=C2CC[C@]2(C)[C@@H]2C(=CC(C)(C)[C@H]2O)C1=O
InChIInChI=1S/C15H20O2/c1-8-10-5-6-15(10,4)11-9(12(8)16)7-14(2,3)13(11)17/h7,11,13,17H,5-6H2,1-4H3/t11-,13+,15+/m1/s1
InChIKeyDVMVFVWJQBBCHF-ZLDLUXBVSA-N
MW232.32 g/mol
LogP2.63
Rot. Bonds

About (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one

(7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one (PubChem CID 139590003) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
PubChem CID139590003
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one
SMILESCC1=C2CC[C@]2(C)[C@@H]2C(=CC(C)(C)[C@H]2O)C1=O
InChIInChI=1S/C15H20O2/c1-8-10-5-6-15(10,4)11-9(12(8)16)7-14(2,3)13(11)17/h7,11,13,17H,5-6H2,1-4H3/t11-,13+,15+/m1/s1
InChIKeyDVMVFVWJQBBCHF-ZLDLUXBVSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The IUPAC name of (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one (CID 139590003) is (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one.
What is the SMILES notation for (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The canonical SMILES for (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one is CC1=C2CC[C@]2(C)[C@@H]2C(=CC(C)(C)[C@H]2O)C1=O.
What is the InChIKey of (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
The InChIKey is DVMVFVWJQBBCHF-ZLDLUXBVSA-N. The full InChI is InChI=1S/C15H20O2/c1-8-10-5-6-15(10,4)11-9(12(8)16)7-14(2,3)13(11)17/h7,11,13,17H,5-6H2,1-4H3/t11-,13+,15+/m1/s1.
What are the key properties of (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one?
(7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one has a molecular weight of 232.32 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aR,7bR)-7-hydroxy-3,6,6,7b-tetramethyl-1,2,7,7a-tetrahydrocyclobuta[e]inden-4-one is sourced from PubChem (CID 139590003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).