(3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene

C20H32 — CID 139588284

IUPAC(3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene
SMILESCC1=CCC/C(C)=C/CC2=CC[C@H](C)[C@@](C)(CC1)[C@@H]2C
InChIInChI=1S/C20H32/c1-15-7-6-8-16(2)13-14-20(5)17(3)10-12-19(11-9-15)18(20)4/h8-9,12,17-18H,6-7,10-11,13-14H2,1-5H3/b15-9+,16-8?/t17-,18+,20+/m0/s1
InChIKeyBDKFAJAKPXTVOO-LECZVPHXSA-N
MW272.48 g/mol
LogP6.45
Rot. Bonds

About (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene

(3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene (PubChem CID 139588284) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene.

Molecular Properties

Compound Name(3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene
PubChem CID139588284
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene
SMILESCC1=CCC/C(C)=C/CC2=CC[C@H](C)[C@@](C)(CC1)[C@@H]2C
InChIInChI=1S/C20H32/c1-15-7-6-8-16(2)13-14-20(5)17(3)10-12-19(11-9-15)18(20)4/h8-9,12,17-18H,6-7,10-11,13-14H2,1-5H3/b15-9+,16-8?/t17-,18+,20+/m0/s1
InChIKeyBDKFAJAKPXTVOO-LECZVPHXSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene?
The IUPAC name of (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene (CID 139588284) is (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene.
What is the SMILES notation for (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene?
The canonical SMILES for (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene is CC1=CCC/C(C)=C/CC2=CC[C@H](C)[C@@](C)(CC1)[C@@H]2C.
What is the InChIKey of (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene?
The InChIKey is BDKFAJAKPXTVOO-LECZVPHXSA-N. The full InChI is InChI=1S/C20H32/c1-15-7-6-8-16(2)13-14-20(5)17(3)10-12-19(11-9-15)18(20)4/h8-9,12,17-18H,6-7,10-11,13-14H2,1-5H3/b15-9+,16-8?/t17-,18+,20+/m0/s1.
What are the key properties of (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene?
(3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene has a molecular weight of 272.48 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,11R,12S,15R)-4,8,11,12,15-pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene is sourced from PubChem (CID 139588284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).