1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone

C14H24O2 — CID 11447439

IUPAC1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C14H24O2/c1-9-4-5-13-12(9)8-11(10(2)15)6-7-14(13,3)16/h9,11-13,16H,4-8H2,1-3H3/t9-,11+,12-,13-,14+/m0/s1
InChIKeyLWMLODQDRSVATG-KLIAIHJMSA-N
MW224.34 g/mol
LogP2.79
Rot. Bonds1

About 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone

1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone (PubChem CID 11447439) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone
PubChem CID11447439
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C14H24O2/c1-9-4-5-13-12(9)8-11(10(2)15)6-7-14(13,3)16/h9,11-13,16H,4-8H2,1-3H3/t9-,11+,12-,13-,14+/m0/s1
InChIKeyLWMLODQDRSVATG-KLIAIHJMSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone with MolForge

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Related Compounds

(1R,3aS,4S,7R,8aR)-1,4-dimethyl-7-(6-methylhepta-1,5-dien-2-yl)-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
CID 162846564
1-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone;1-[(2S,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 161105965
1-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 146509778
1-[(1R,8S)-7,10,10-trimethyl-4-bicyclo[6.2.0]decanyl]ethanone
CID 121416110
(3S,3aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 57409769
1-[(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 57244058
(1R,5R)-1,5-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
CID 67375196
1-(3-hydroxy-2,3,6-trimethylcyclohexyl)ethanone
CID 15747683
1-[(3aR,4R,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 154790342
(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 124910877
1-(4-amino-4-hydroxycyclohexyl)ethanone
CID 45108322

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone?
The IUPAC name of 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone (CID 11447439) is 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone?
The canonical SMILES for 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone is CC(=O)[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@H](C)[C@@H]2C1.
What is the InChIKey of 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone?
The InChIKey is LWMLODQDRSVATG-KLIAIHJMSA-N. The full InChI is InChI=1S/C14H24O2/c1-9-4-5-13-12(9)8-11(10(2)15)6-7-14(13,3)16/h9,11-13,16H,4-8H2,1-3H3/t9-,11+,12-,13-,14+/m0/s1.
What are the key properties of 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone?
1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone has a molecular weight of 224.34 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone is sourced from PubChem (CID 11447439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).