(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol

C20H32O2 — CID 164622602

IUPAC(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
SMILESCC(C)=C1[C@H]2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/C[C@]2(C)C[C@@H]1O
InChIInChI=1S/C20H32O2/c1-13(2)18-15-9-11-20(5)17(22-20)7-6-14(3)8-10-19(15,4)12-16(18)21/h8,15-17,21H,6-7,9-12H2,1-5H3/b14-8+/t15-,16+,17-,19-,20-/m1/s1
InChIKeyZFLCLOFPAIGJAO-WNDAOKIFSA-N
MW304.47 g/mol
LogP4.78
Rot. Bonds

About (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol

(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol (PubChem CID 164622602) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol.

Molecular Properties

Compound Name(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
PubChem CID164622602
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol
SMILESCC(C)=C1[C@H]2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/C[C@]2(C)C[C@@H]1O
InChIInChI=1S/C20H32O2/c1-13(2)18-15-9-11-20(5)17(22-20)7-6-14(3)8-10-19(15,4)12-16(18)21/h8,15-17,21H,6-7,9-12H2,1-5H3/b14-8+/t15-,16+,17-,19-,20-/m1/s1
InChIKeyZFLCLOFPAIGJAO-WNDAOKIFSA-N
XLogP4.78
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
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 (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol?
The IUPAC name of (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol (CID 164622602) is (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol.
What is the SMILES notation for (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol?
The canonical SMILES for (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol is CC(C)=C1[C@H]2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/C[C@]2(C)C[C@@H]1O.
What is the InChIKey of (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol?
The InChIKey is ZFLCLOFPAIGJAO-WNDAOKIFSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)18-15-9-11-20(5)17(22-20)7-6-14(3)8-10-19(15,4)12-16(18)21/h8,15-17,21H,6-7,9-12H2,1-5H3/b14-8+/t15-,16+,17-,19-,20-/m1/s1.
What are the key properties of (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol?
(1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol has a molecular weight of 304.47 g/mol, XLogP of 4.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,9E,12R,14S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-ol is sourced from PubChem (CID 164622602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).