2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one

C12H20O3 — CID 135272626

IUPAC2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
SMILESCC12CCC(=O)C(C)(C)C1OC(O)CC2
InChIInChI=1S/C12H20O3/c1-11(2)8(13)4-6-12(3)7-5-9(14)15-10(11)12/h9-10,14H,4-7H2,1-3H3
InChIKeyQKEBQAJOGIFESY-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds

About 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one

2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one (PubChem CID 135272626) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one.

Molecular Properties

Compound Name2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
PubChem CID135272626
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
SMILESCC12CCC(=O)C(C)(C)C1OC(O)CC2
InChIInChI=1S/C12H20O3/c1-11(2)8(13)4-6-12(3)7-5-9(14)15-10(11)12/h9-10,14H,4-7H2,1-3H3
InChIKeyQKEBQAJOGIFESY-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
CID 135272616
(1S,2R,7R,8R,9S)-8-hydroxy-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-5-one
CID 162623235
(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one
CID 10998665
3-hydroxy-2,2-dimethylcyclooctan-1-one
CID 86182604
5,6-dimethyloxane-2,5-diol
CID 20542587
(5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione
CID 124827147
ethane;2,2,3,4,4-pentamethylcyclohexan-1-one
CID 144627113
6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
CID 85299327
3-(hydroxymethyl)-2,2-dimethylcyclopentan-1-one
CID 10997135
2,3-dihydroxy-3-methylcyclohexan-1-one
CID 85393180
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
6b-hydroxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162978165

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one?
The IUPAC name of 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one (CID 135272626) is 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one.
What is the SMILES notation for 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one?
The canonical SMILES for 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one is CC12CCC(=O)C(C)(C)C1OC(O)CC2.
What is the InChIKey of 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one?
The InChIKey is QKEBQAJOGIFESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2)8(13)4-6-12(3)7-5-9(14)15-10(11)12/h9-10,14H,4-7H2,1-3H3.
What are the key properties of 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one?
2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one has a molecular weight of 212.29 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one is sourced from PubChem (CID 135272626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).