(1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene

C20H32O2 — CID 5472850

IUPAC(1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2C[C@@H](C2(C)CO2)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15-7-5-8-16(2)10-11-17(20(4)14-21-20)13-18-19(3,22-18)12-6-9-15/h8-9,17-18H,5-7,10-14H2,1-4H3/b15-9+,16-8+/t17-,18+,19+,20?/m0/s1
InChIKeyMIEWOGXTDVXGTN-TVFDWPSESA-N
MW304.47 g/mol
LogP5.19
Rot. Bonds1

About (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene

(1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene (PubChem CID 5472850) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene.

Molecular Properties

Compound Name(1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
PubChem CID5472850
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2C[C@@H](C2(C)CO2)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15-7-5-8-16(2)10-11-17(20(4)14-21-20)13-18-19(3,22-18)12-6-9-15/h8-9,17-18H,5-7,10-14H2,1-4H3/b15-9+,16-8+/t17-,18+,19+,20?/m0/s1
InChIKeyMIEWOGXTDVXGTN-TVFDWPSESA-N
XLogP5.19
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene?
The IUPAC name of (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene (CID 5472850) is (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene.
What is the SMILES notation for (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene?
The canonical SMILES for (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene is C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@@H](C2(C)CO2)CC/C(C)=C/CC1.
What is the InChIKey of (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene?
The InChIKey is MIEWOGXTDVXGTN-TVFDWPSESA-N. The full InChI is InChI=1S/C20H32O2/c1-15-7-5-8-16(2)10-11-17(20(4)14-21-20)13-18-19(3,22-18)12-6-9-15/h8-9,17-18H,5-7,10-14H2,1-4H3/b15-9+,16-8+/t17-,18+,19+,20?/m0/s1.
What are the key properties of (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene?
(1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene has a molecular weight of 304.47 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,8E,12S,14R)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,8-diene is sourced from PubChem (CID 5472850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).