(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

C25H40 — CID 162422405

IUPAC(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
SMILESCC1=C2CC/C(C)=C/C[C@@]3(C)CC[C@@H](C(C)C)[C@@H]3C/C=C(\C)[C@@H]2CC1
InChIInChI=1S/C25H40/c1-17(2)21-14-16-25(6)15-13-18(3)7-10-22-19(4)8-11-23(22)20(5)9-12-24(21)25/h9,13,17,21,23-24H,7-8,10-12,14-16H2,1-6H3/b18-13+,20-9+/t21-,23-,24-,25-/m0/s1
InChIKeyXKIZMGBGGHNTGM-ACCKHRCUSA-N
MW340.60 g/mol
LogP7.87
Rot. Bonds1

About (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

(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 (PubChem CID 162422405) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162422405
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(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
SMILESCC1=C2CC/C(C)=C/C[C@@]3(C)CC[C@@H](C(C)C)[C@@H]3C/C=C(\C)[C@@H]2CC1
InChIInChI=1S/C25H40/c1-17(2)21-14-16-25(6)15-13-18(3)7-10-22-19(4)8-11-23(22)20(5)9-12-24(21)25/h9,13,17,21,23-24H,7-8,10-12,14-16H2,1-6H3/b18-13+,20-9+/t21-,23-,24-,25-/m0/s1
InChIKeyXKIZMGBGGHNTGM-ACCKHRCUSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid
CID 162814831
(1R,6S,7S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 25245021
(2R,6R,8R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 163187113
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
(2S,6S,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene;(2S,6S,8S)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
CID 165035030
(2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid
CID 169491975
[(1S,4R,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]-methylazanide
CID 163131420
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one
CID 46888281
(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol
CID 44566866
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2CC/C(C)=C/C[C@@]3(C)CC[C@@H](C(C)C)[C@@H]3C/C=C(\C)[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is XKIZMGBGGHNTGM-ACCKHRCUSA-N. The full InChI is InChI=1S/C25H40/c1-17(2)21-14-16-25(6)15-13-18(3)7-10-22-19(4)8-11-23(22)20(5)9-12-24(21)25/h9,13,17,21,23-24H,7-8,10-12,14-16H2,1-6H3/b18-13+,20-9+/t21-,23-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.60 g/mol, XLogP of 7.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162422405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).