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

C20H30O2 — CID 46186112

IUPAC(1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione
SMILESC/C1=C\CC(=O)/C(C)=C/[C@@H]2[C@@H](CCC(C)CC(=O)C1)C2(C)C
InChIInChI=1S/C20H30O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,12-13,17-18H,6,8-11H2,1-5H3/b14-7+,15-12+/t13?,17-,18-/m1/s1
InChIKeyHVUQARQVJLOZSN-QEZKQHAOSA-N
MW302.46 g/mol
LogP4.89
Rot. Bonds

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

(1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione (PubChem CID 46186112) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione.

Molecular Properties

Compound Name(1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione
PubChem CID46186112
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione
SMILESC/C1=C\CC(=O)/C(C)=C/[C@@H]2[C@@H](CCC(C)CC(=O)C1)C2(C)C
InChIInChI=1S/C20H30O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,12-13,17-18H,6,8-11H2,1-5H3/b14-7+,15-12+/t13?,17-,18-/m1/s1
InChIKeyHVUQARQVJLOZSN-QEZKQHAOSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
CID 46186115
3,7,11,11-tetramethylbicyclo[8.1.0]undec-2-ene
CID 162801028
(2Z,10Z)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,10-diene-4,8-dione
CID 140910279
5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 162994490
(1R,4S,8Z,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
CID 162969456
(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione
CID 163022781
3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
CID 72739214
(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
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
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
(3aS,6E,10Z,11aS)-6,10-dimethyl-3-methylidene-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-2,9-dione
CID 162996083

Frequently Asked Questions

What is the IUPAC name of (1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione?
The IUPAC name of (1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione (CID 46186112) is (1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione.
What is the SMILES notation for (1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione?
The canonical SMILES for (1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione is C/C1=C\CC(=O)/C(C)=C/[C@@H]2[C@@H](CCC(C)CC(=O)C1)C2(C)C.
What is the InChIKey of (1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione?
The InChIKey is HVUQARQVJLOZSN-QEZKQHAOSA-N. The full InChI is InChI=1S/C20H30O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,12-13,17-18H,6,8-11H2,1-5H3/b14-7+,15-12+/t13?,17-,18-/m1/s1.
What are the key properties of (1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione?
(1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione has a molecular weight of 302.46 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,6E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione is sourced from PubChem (CID 46186112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).