(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one

C19H30O2 — CID 162977969

IUPAC(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
SMILESCC1=C2C[C@@]3(C)CC[C@H](C(C)C)[C@@H]3C[C@H](C)[C@@]2(O)CC1=O
InChIInChI=1S/C19H30O2/c1-11(2)14-6-7-18(5)9-16-13(4)17(20)10-19(16,21)12(3)8-15(14)18/h11-12,14-15,21H,6-10H2,1-5H3/t12-,14+,15-,18+,19-/m0/s1
InChIKeyRONYLFVIRORRLH-UHROWECESA-N
MW290.45 g/mol
LogP4.13
Rot. Bonds1

About (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one

(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one (PubChem CID 162977969) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one.

Molecular Properties

Compound Name(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
PubChem CID162977969
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
SMILESCC1=C2C[C@@]3(C)CC[C@H](C(C)C)[C@@H]3C[C@H](C)[C@@]2(O)CC1=O
InChIInChI=1S/C19H30O2/c1-11(2)14-6-7-18(5)9-16-13(4)17(20)10-19(16,21)12(3)8-15(14)18/h11-12,14-15,21H,6-10H2,1-5H3/t12-,14+,15-,18+,19-/m0/s1
InChIKeyRONYLFVIRORRLH-UHROWECESA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one with MolForge

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Related Compounds

3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one
CID 162977968
(1S,7S,8R,11R,12S)-7-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3-en-5-one
CID 135022027
(1R,4R,8S,11S,12R)-4-hydroxy-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3(7)-en-6-one
CID 52951744
[(3R,4S,6R,7S,9S,10S,11R)-9,11-dihydroxy-3,10,14-trimethyl-13-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradec-1(14)-enyl] acetate
CID 162947259
(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene
CID 155802526
(4S,4aR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one
CID 5273907
(5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-11-ol
CID 164666008
(1S,3R,6S,7S,10R,11S,14R)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.3.1.01,11.03,7]pentadecan-13-one
CID 162922719
(1S,2S,4S,5S,8R,10S,11S,14R,15S,18R)-1,8,10,15-tetramethyl-5-propan-2-ylpentacyclo[9.7.0.02,15.04,8.014,18]octadecan-11-ol
CID 156582160
1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-7-en-9-ol
CID 163114143
8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 73190634
3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),11-diene
CID 14379068

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one?
The IUPAC name of (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one (CID 162977969) is (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one.
What is the SMILES notation for (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one?
The canonical SMILES for (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one is CC1=C2C[C@@]3(C)CC[C@H](C(C)C)[C@@H]3C[C@H](C)[C@@]2(O)CC1=O.
What is the InChIKey of (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one?
The InChIKey is RONYLFVIRORRLH-UHROWECESA-N. The full InChI is InChI=1S/C19H30O2/c1-11(2)14-6-7-18(5)9-16-13(4)17(20)10-19(16,21)12(3)8-15(14)18/h11-12,14-15,21H,6-10H2,1-5H3/t12-,14+,15-,18+,19-/m0/s1.
What are the key properties of (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one?
(3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one has a molecular weight of 290.45 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5aS,6R,8aR)-3a-hydroxy-1,4,8a-trimethyl-6-propan-2-yl-3,4,5,5a,6,7,8,9-octahydrocyclopenta[f]azulen-2-one is sourced from PubChem (CID 162977969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).