(1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene

C13H14O — CID 639454

IUPAC(1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene
SMILESc1ccc2c(c1)O[C@@H]1[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C13H14O/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(12)14-11/h1-4,8-9,12-13H,5-7H2/t8-,9+,12-,13-/m1/s1
InChIKeySADBMMYYCWBNEW-OTMMVIPVSA-N
MW186.25 g/mol
LogP2.96
Rot. Bonds

About (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene

(1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene (PubChem CID 639454) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene.

Molecular Properties

Compound Name(1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene
PubChem CID639454
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene
SMILESc1ccc2c(c1)O[C@@H]1[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C13H14O/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(12)14-11/h1-4,8-9,12-13H,5-7H2/t8-,9+,12-,13-/m1/s1
InChIKeySADBMMYYCWBNEW-OTMMVIPVSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene?
The IUPAC name of (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene (CID 639454) is (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene.
What is the SMILES notation for (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene?
The canonical SMILES for (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene is c1ccc2c(c1)O[C@@H]1[C@H]3CC[C@H](C3)[C@H]21.
What is the InChIKey of (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene?
The InChIKey is SADBMMYYCWBNEW-OTMMVIPVSA-N. The full InChI is InChI=1S/C13H14O/c1-2-4-11-10(3-1)12-8-5-6-9(7-8)13(12)14-11/h1-4,8-9,12-13H,5-7H2/t8-,9+,12-,13-/m1/s1.
What are the key properties of (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene?
(1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene has a molecular weight of 186.25 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,11S)-9-oxatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene is sourced from PubChem (CID 639454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).