(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one

C13H22O2 — CID 101342521

IUPAC(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
SMILESO=C1O[C@@H]2CCCCCCCCCC[C@@H]12
InChIInChI=1S/C13H22O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12(11)15-13/h11-12H,1-10H2/t11-,12-/m1/s1
InChIKeyNNIYUGOOQGEBJH-VXGBXAGGSA-N
MW210.32 g/mol
LogP3.44
Rot. Bonds

About (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one

(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one (PubChem CID 101342521) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one.

Molecular Properties

Compound Name(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
PubChem CID101342521
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
SMILESO=C1O[C@@H]2CCCCCCCCCC[C@@H]12
InChIInChI=1S/C13H22O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12(11)15-13/h11-12H,1-10H2/t11-,12-/m1/s1
InChIKeyNNIYUGOOQGEBJH-VXGBXAGGSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(1S,8S)-9-oxabicyclo[6.2.0]decan-10-one
CID 101405571
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one
CID 28765601
(1R,2S,5R,6S)-10-oxatricyclo[4.3.2.12,5]dodecan-11-one
CID 10352283
8-amino-6-oxabicyclo[3.2.1]octan-7-one
CID 72998660
3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one
CID 14543194
(3S,3aS,8aS)-3-amino-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[b]furan-2-one
CID 57462564
(4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one
CID 131858810
(3R,3aS,9aR)-3-chloro-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 13466804
(8S)-8-phenyl-6-oxabicyclo[3.2.1]octan-7-one
CID 57255921
(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one
CID 177410981
(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
CID 101453700
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709

Frequently Asked Questions

What is the IUPAC name of (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one?
The IUPAC name of (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one (CID 101342521) is (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one.
What is the SMILES notation for (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one?
The canonical SMILES for (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one is O=C1O[C@@H]2CCCCCCCCCC[C@@H]12.
What is the InChIKey of (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one?
The InChIKey is NNIYUGOOQGEBJH-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12(11)15-13/h11-12H,1-10H2/t11-,12-/m1/s1.
What are the key properties of (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one?
(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one has a molecular weight of 210.32 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one is sourced from PubChem (CID 101342521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).