(3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene

C20H32 — CID 162877065

IUPAC(3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene
SMILESCC1=CC2C(=C(C)CC[C@@]3(C)[C@@H](C(C)C)CC[C@H]23)CC1
InChIInChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h12-13,17-19H,6-11H2,1-5H3/t17?,18-,19-,20+/m1/s1
InChIKeyPLSBHYZZYZXXND-YGFFAISXSA-N
MW272.48 g/mol
LogP6.14
Rot. Bonds1

About (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene

(3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene (PubChem CID 162877065) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene.

Molecular Properties

Compound Name(3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene
PubChem CID162877065
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene
SMILESCC1=CC2C(=C(C)CC[C@@]3(C)[C@@H](C(C)C)CC[C@H]23)CC1
InChIInChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h12-13,17-19H,6-11H2,1-5H3/t17?,18-,19-,20+/m1/s1
InChIKeyPLSBHYZZYZXXND-YGFFAISXSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene
CID 23426943
(8R,8aR)-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 38351673
3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene
CID 15095
[(1S)-1-(3a,6-dimethyl-7-oxo-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl)ethyl] hypofluorite
CID 142402791
(3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol
CID 11020970
10,13-dimethyl-17-propan-2-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 76584001
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
CID 158127449
(1S,2E,5S,6S,9R,11E)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,15-triene
CID 162422405
(3S,10R,13R,17R)-3,10,13-trimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59891595
10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 142465288
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene?
The IUPAC name of (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene (CID 162877065) is (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene.
What is the SMILES notation for (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene?
The canonical SMILES for (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene is CC1=CC2C(=C(C)CC[C@@]3(C)[C@@H](C(C)C)CC[C@H]23)CC1.
What is the InChIKey of (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene?
The InChIKey is PLSBHYZZYZXXND-YGFFAISXSA-N. The full InChI is InChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h12-13,17-19H,6-11H2,1-5H3/t17?,18-,19-,20+/m1/s1.
What are the key properties of (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene?
(3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene has a molecular weight of 272.48 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene is sourced from PubChem (CID 162877065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).