(3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene

C14H18O2 — CID 131849067

IUPAC(3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
SMILESCCO[C@H]1C[C@@H]2CCCc3cccc(c32)O1
InChIInChI=1S/C14H18O2/c1-2-15-13-9-11-7-3-5-10-6-4-8-12(16-13)14(10)11/h4,6,8,11,13H,2-3,5,7,9H2,1H3/t11-,13+/m0/s1
InChIKeyOUYQSLZCYPWMRC-WCQYABFASA-N
MW218.30 g/mol
LogP3.25
Rot. Bonds2

About (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene

(3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene (PubChem CID 131849067) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene.

Molecular Properties

Compound Name(3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
PubChem CID131849067
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
SMILESCCO[C@H]1C[C@@H]2CCCc3cccc(c32)O1
InChIInChI=1S/C14H18O2/c1-2-15-13-9-11-7-3-5-10-6-4-8-12(16-13)14(10)11/h4,6,8,11,13H,2-3,5,7,9H2,1H3/t11-,13+/m0/s1
InChIKeyOUYQSLZCYPWMRC-WCQYABFASA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5R)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
CID 45094518
2-ethoxy-8-methyl-3,4-dihydro-2H-chromene
CID 15012842
2-(2,3,3a,4,5,6-hexahydro-1H-phenalen-2-yl)ethanol
CID 19832183
2,3,4,5-tetrahydro-1-benzoxepin-2-yl methanesulfonate
CID 139878584
8-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 18366451
3-ethoxy-1-phenyl-2,3-dihydro-1H-benzo[f]chromene
CID 3717788
(3aR)-2-[(1-ethylpiperidin-4-yl)methyl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 70900021
8-(ethylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 105445416
8-chloro-N-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 157083464
tricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
CID 63823189
3,3-di(propan-2-yl)-2-oxa-3-silatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene
CID 138966025
1,2,2a,3,4,5-hexahydrobenzo[cd]indole
CID 21476735

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene?
The IUPAC name of (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene (CID 131849067) is (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene.
What is the SMILES notation for (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene?
The canonical SMILES for (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene is CCO[C@H]1C[C@@H]2CCCc3cccc(c32)O1.
What is the InChIKey of (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene?
The InChIKey is OUYQSLZCYPWMRC-WCQYABFASA-N. The full InChI is InChI=1S/C14H18O2/c1-2-15-13-9-11-7-3-5-10-6-4-8-12(16-13)14(10)11/h4,6,8,11,13H,2-3,5,7,9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene?
(3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene has a molecular weight of 218.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-ethoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene is sourced from PubChem (CID 131849067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).