(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione

C20H28O2 — CID 46186115

IUPAC(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
SMILESC/C1=C\C(=O)C/C(C)=C/CC(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C
InChIInChI=1S/C20H28O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,10,12,17-18H,6,8-9,11H2,1-5H3/b13-10+,14-7+,15-12+/t17-,18+/m0/s1
InChIKeyWXNGUMYXVIWRMY-JZBCTFGYSA-N
MW300.44 g/mol
LogP4.81
Rot. Bonds

About (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione

(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione (PubChem CID 46186115) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione.

Molecular Properties

Compound Name(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
PubChem CID46186115
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
SMILESC/C1=C\C(=O)C/C(C)=C/CC(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C
InChIInChI=1S/C20H28O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,10,12,17-18H,6,8-9,11H2,1-5H3/b13-10+,14-7+,15-12+/t17-,18+/m0/s1
InChIKeyWXNGUMYXVIWRMY-JZBCTFGYSA-N
XLogP4.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione with MolForge

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Related Compounds

(1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione
CID 46186112
(2Z,10Z)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,10-diene-4,8-dione
CID 140910279
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 162994490
7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione
CID 54030088
8,12,12-trimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one
CID 74819442
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 163033582
(3Z,10Z)-1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 121463173
(1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one
CID 12835791
(1S,6R,14R)-4,8,12,15,15-pentamethylbicyclo[12.1.0]pentadeca-4,8,12-trien-6-ol
CID 162866573

Frequently Asked Questions

What is the IUPAC name of (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
The IUPAC name of (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione (CID 46186115) is (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione.
What is the SMILES notation for (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
The canonical SMILES for (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione is C/C1=C\C(=O)C/C(C)=C/CC(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C.
What is the InChIKey of (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
The InChIKey is WXNGUMYXVIWRMY-JZBCTFGYSA-N. The full InChI is InChI=1S/C20H28O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,10,12,17-18H,6,8-9,11H2,1-5H3/b13-10+,14-7+,15-12+/t17-,18+/m0/s1.
What are the key properties of (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione?
(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione has a molecular weight of 300.44 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione is sourced from PubChem (CID 46186115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).