(3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one

C15H22O2 — CID 102204168

IUPAC(3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESC[C@H]1C(=O)C=C2C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@@]21C
InChIInChI=1S/C15H22O2/c1-8-11(16)6-10-5-9-7-14(2,3)13(17)12(9)15(8,10)4/h6,8-9,12-13,17H,5,7H2,1-4H3/t8-,9-,12-,13+,15+/m0/s1
InChIKeyZOPGMBGVSLSMAH-WLGFQKAXSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one

(3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (PubChem CID 102204168) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
PubChem CID102204168
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
SMILESC[C@H]1C(=O)C=C2C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@@]21C
InChIInChI=1S/C15H22O2/c1-8-11(16)6-10-5-9-7-14(2,3)13(17)12(9)15(8,10)4/h6,8-9,12-13,17H,5,7H2,1-4H3/t8-,9-,12-,13+,15+/m0/s1
InChIKeyZOPGMBGVSLSMAH-WLGFQKAXSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one with MolForge

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Related Compounds

[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate
CID 102204172
(3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
CID 101067426
(1S,7S,8S,9S)-9-hydroxy-6,7,10,10-tetramethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 15433007
3,3-dimethylcyclobutane-1,2-diol
CID 12791421
2,2,6-trimethyl-3,3a,4,6a-tetrahydro-1H-pentalen-1-ol
CID 130146228
3,3,6,6-tetramethylbicyclo[3.1.0]hexan-2-ol
CID 15025025
(3S,4aR,5S,7R)-7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 132520159
6-acetyl-3,5-dimethylcyclohex-2-en-1-one
CID 3613524
5-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68964317
(1S,2S,8R)-10-hydroxy-2-methyltricyclo[6.2.1.01,5]undec-5-en-7-one
CID 130875040
(1S,2S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one
CID 21124009
(6S,6aR)-6-hydroxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101073822

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one (CID 102204168) is (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is C[C@H]1C(=O)C=C2C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@@]21C.
What is the InChIKey of (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
The InChIKey is ZOPGMBGVSLSMAH-WLGFQKAXSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-11(16)6-10-5-9-7-14(2,3)13(17)12(9)15(8,10)4/h6,8-9,12-13,17H,5,7H2,1-4H3/t8-,9-,12-,13+,15+/m0/s1.
What are the key properties of (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one?
(3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,3bR,4R,6aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 102204168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).