1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone

C14H22O3 — CID 78210154

IUPAC1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone
SMILESCC(=O)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1
InChIInChI=1S/C14H22O3/c1-9(15)10-4-6-13(2,16)11-5-7-14(3,17)12(11)8-10/h8,11-12,16-17H,4-7H2,1-3H3/t11-,12+,13-,14+/m0/s1
InChIKeyZDCYOFAIOZRPAU-RFQIPJPRSA-N
MW238.33 g/mol
LogP1.82
Rot. Bonds1

About 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone

1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone (PubChem CID 78210154) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone
PubChem CID78210154
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone
SMILESCC(=O)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1
InChIInChI=1S/C14H22O3/c1-9(15)10-4-6-13(2,16)11-5-7-14(3,17)12(11)8-10/h8,11-12,16-17H,4-7H2,1-3H3/t11-,12+,13-,14+/m0/s1
InChIKeyZDCYOFAIOZRPAU-RFQIPJPRSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone
CID 139355282
(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol
CID 162855353
(1S,3aS,4R,8aR)-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol
CID 162975091
(1S,3aS,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione
CID 134944094
(1S,3aS,4R,9aR)-1-hydroxy-4-(2-hydroxy-4-methylpent-3-enoyl)-4a-methoxy-1,4-dimethyl-2,3,3a,9a-tetrahydrocyclopenta[g]naphthalene-5,8-dione
CID 102265126
[(1S,3aS,4R,8aS)-1,4-dihydroxy-1-methyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]methanesulfonic acid
CID 163012453
1-(3-methylcyclohexen-1-yl)ethanone
CID 12567210
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
(9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid
CID 146116244
6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol
CID 85287730
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
1-[(4S,4aR,8S)-4,8-dihydroxy-4a,8-dimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]ethanone
CID 15767781

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone (CID 78210154) is 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone is CC(=O)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1.
What is the InChIKey of 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone?
The InChIKey is ZDCYOFAIOZRPAU-RFQIPJPRSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(15)10-4-6-13(2,16)11-5-7-14(3,17)12(11)8-10/h8,11-12,16-17H,4-7H2,1-3H3/t11-,12+,13-,14+/m0/s1.
What are the key properties of 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone?
1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-1,2,3a,6,7,8a-hexahydroazulen-5-yl]ethanone is sourced from PubChem (CID 78210154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).