(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol

C20H32O2 — CID 163083366

IUPAC(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol
SMILESC=C(C)[C@H]1C[C@@H](O)[C@@]2(C)C[C@H]3O[C@@]3(C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H32O2/c1-13(2)15-11-17(21)19(4)12-18-20(5,22-18)10-6-7-14(3)8-9-16(15)19/h7,15-18,21H,1,6,8-12H2,2-5H3/b14-7+/t15-,16-,17-,18-,19+,20+/m1/s1
InChIKeyIJDJHXMCFATKAA-FUGBKMHRSA-N
MW304.47 g/mol
LogP4.63
Rot. Bonds1

About (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol

(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol (PubChem CID 163083366) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol.

Molecular Properties

Compound Name(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol
PubChem CID163083366
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol
SMILESC=C(C)[C@H]1C[C@@H](O)[C@@]2(C)C[C@H]3O[C@@]3(C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H32O2/c1-13(2)15-11-17(21)19(4)12-18-20(5,22-18)10-6-7-14(3)8-9-16(15)19/h7,15-18,21H,1,6,8-12H2,2-5H3/b14-7+/t15-,16-,17-,18-,19+,20+/m1/s1
InChIKeyIJDJHXMCFATKAA-FUGBKMHRSA-N
XLogP4.63
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.63
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,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol?
The IUPAC name of (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol (CID 163083366) is (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol.
What is the SMILES notation for (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol?
The canonical SMILES for (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol is C=C(C)[C@H]1C[C@@H](O)[C@@]2(C)C[C@H]3O[C@@]3(C)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol?
The InChIKey is IJDJHXMCFATKAA-FUGBKMHRSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)15-11-17(21)19(4)12-18-20(5,22-18)10-6-7-14(3)8-9-16(15)19/h7,15-18,21H,1,6,8-12H2,2-5H3/b14-7+/t15-,16-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol?
(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol has a molecular weight of 304.47 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol is sourced from PubChem (CID 163083366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).