(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one

C14H22O2 — CID 7099871

IUPAC(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
SMILESCC1(C)[C@H]2[C@H]3[C@H](CC[C@]3(C)O)C(=O)CC[C@H]21
InChIInChI=1S/C14H22O2/c1-13(2)9-4-5-10(15)8-6-7-14(3,16)11(8)12(9)13/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9-,11-,12-,14+/m1/s1
InChIKeyWGGGLYPWFRDVEK-ORMWDYAWSA-N
MW222.33 g/mol
LogP2.40
Rot. Bonds

About (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one

(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one (PubChem CID 7099871) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one.

Molecular Properties

Compound Name(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
PubChem CID7099871
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
SMILESCC1(C)[C@H]2[C@H]3[C@H](CC[C@]3(C)O)C(=O)CC[C@H]21
InChIInChI=1S/C14H22O2/c1-13(2)9-4-5-10(15)8-6-7-14(3,16)11(8)12(9)13/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9-,11-,12-,14+/m1/s1
InChIKeyWGGGLYPWFRDVEK-ORMWDYAWSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one with MolForge

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Related Compounds

(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol
CID 162962302
(3aR,7aS)-5,5-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-inden-1-one
CID 131095996
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol
CID 14038848
(1S,2S,6R)-2-(methoxymethoxy)-7,7-dimethylbicyclo[4.1.0]heptan-3-one
CID 95565732
(1aR,3aS,7aS,7bR)-1,1,3a-trimethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[a]naphthalene-4,7-dione
CID 15385781
5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 22168792
(3aS,6aR)-3,3-dimethyl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-one
CID 71402225

Frequently Asked Questions

What is the IUPAC name of (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one?
The IUPAC name of (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one (CID 7099871) is (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one.
What is the SMILES notation for (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one?
The canonical SMILES for (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one is CC1(C)[C@H]2[C@H]3[C@H](CC[C@]3(C)O)C(=O)CC[C@H]21.
What is the InChIKey of (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one?
The InChIKey is WGGGLYPWFRDVEK-ORMWDYAWSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2)9-4-5-10(15)8-6-7-14(3,16)11(8)12(9)13/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9-,11-,12-,14+/m1/s1.
What are the key properties of (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one?
(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one has a molecular weight of 222.33 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one is sourced from PubChem (CID 7099871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).