(5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene

C20H32O2 — CID 118282111

IUPAC(5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene
SMILESCC[C@@]1(CC(C)C(C)C)CCC2C=CC(OC)=C3OCC1C32
InChIInChI=1S/C20H32O2/c1-6-20(11-14(4)13(2)3)10-9-15-7-8-17(21-5)19-18(15)16(20)12-22-19/h7-8,13-16,18H,6,9-12H2,1-5H3/t14?,15?,16?,18?,20-/m0/s1
InChIKeyGCLRJPOSBNRXAL-DKSHAMKRSA-N
MW304.47 g/mol
LogP5.17
Rot. Bonds5

About (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene

(5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene (PubChem CID 118282111) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene.

Molecular Properties

Compound Name(5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene
PubChem CID118282111
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene
SMILESCC[C@@]1(CC(C)C(C)C)CCC2C=CC(OC)=C3OCC1C32
InChIInChI=1S/C20H32O2/c1-6-20(11-14(4)13(2)3)10-9-15-7-8-17(21-5)19-18(15)16(20)12-22-19/h7-8,13-16,18H,6,9-12H2,1-5H3/t14?,15?,16?,18?,20-/m0/s1
InChIKeyGCLRJPOSBNRXAL-DKSHAMKRSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene?
The IUPAC name of (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene (CID 118282111) is (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene.
What is the SMILES notation for (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene?
The canonical SMILES for (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene is CC[C@@]1(CC(C)C(C)C)CCC2C=CC(OC)=C3OCC1C32.
What is the InChIKey of (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene?
The InChIKey is GCLRJPOSBNRXAL-DKSHAMKRSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-20(11-14(4)13(2)3)10-9-15-7-8-17(21-5)19-18(15)16(20)12-22-19/h7-8,13-16,18H,6,9-12H2,1-5H3/t14?,15?,16?,18?,20-/m0/s1.
What are the key properties of (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene?
(5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene has a molecular weight of 304.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,3-dimethylbutyl)-5-ethyl-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),9-diene is sourced from PubChem (CID 118282111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).