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

C20H30O2 — CID 5468384

IUPAC(1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
SMILESC=C(C)[C@H]1CC(=O)[C@@]2(C)CC3O[C@]3(C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H30O2/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/h7,15-16,18H,1,6,8-12H2,2-5H3/b14-7+/t15-,16-,18?,19+,20-/m1/s1
InChIKeyGUSAEAVUMKCIQK-PDAMZGPSSA-N
MW302.46 g/mol
LogP4.84
Rot. Bonds1

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

(1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one (PubChem CID 5468384) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one.

Molecular Properties

Compound Name(1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
PubChem CID5468384
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
SMILESC=C(C)[C@H]1CC(=O)[C@@]2(C)CC3O[C@]3(C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C20H30O2/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/h7,15-16,18H,1,6,8-12H2,2-5H3/b14-7+/t15-,16-,18?,19+,20-/m1/s1
InChIKeyGUSAEAVUMKCIQK-PDAMZGPSSA-N
XLogP4.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.84
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 (1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one?
The IUPAC name of (1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one (CID 5468384) is (1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one.
What is the SMILES notation for (1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one?
The canonical SMILES for (1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one is C=C(C)[C@H]1CC(=O)[C@@]2(C)CC3O[C@]3(C)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of (1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one?
The InChIKey is GUSAEAVUMKCIQK-PDAMZGPSSA-N. The full InChI is InChI=1S/C20H30O2/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/h7,15-16,18H,1,6,8-12H2,2-5H3/b14-7+/t15-,16-,18?,19+,20-/m1/s1.
What are the key properties of (1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one?
(1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one has a molecular weight of 302.46 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one is sourced from PubChem (CID 5468384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).