11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

C10H10O2 — CID 23258442

IUPAC11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILES[2H]C1C2OC3C4C=CC3C2C(=O)C14
InChIInChI=1S/C10H10O2/c11-9-6-3-7-8(9)5-2-1-4(6)10(5)12-7/h1-2,4-8,10H,3H2/i3D
InChIKeyNXSDNHMBWHSSKO-WFVSFCRTSA-N
MW163.19 g/mol
LogP0.77
Rot. Bonds

About 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (PubChem CID 23258442) has the molecular formula C10H10O2 and a molecular weight of 163.19 g/mol. Its IUPAC name is 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.

Molecular Properties

Compound Name11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
PubChem CID23258442
Molecular FormulaC10H10O2
Molecular Weight163.19 g/mol
Exact Mass163.07
IUPAC Name11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILES[2H]C1C2OC3C4C=CC3C2C(=O)C14
InChIInChI=1S/C10H10O2/c11-9-6-3-7-8(9)5-2-1-4(6)10(5)12-7/h1-2,4-8,10H,3H2/i3D
InChIKeyNXSDNHMBWHSSKO-WFVSFCRTSA-N
XLogP0.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-Oxatetracyclo[5.4.0.0(3,10).0(4,8)]undeca-5-en-2-one
CID 144107
3,9-Epoxytricyclo[4.2.1.1(2,5)]dec-7-en-10-one, 4-chloro-
CID 539506
12-Oxatetracyclo[5.2.1.1(2,6).1(9,11)]dodec-4-en-10-one, 4-chloro-
CID 562522
4,2,7-Ethanylylidenecyclopenta[b]pyran-9-one, 2,3,4,4a,7,7a-hexahydro-7a-methyl-
CID 570986
11-Oxatetracyclo[4.2.1.1(2,5).1(3,9)]undec-7-en-10-one, 4-bromo-
CID 595188
11-Chloro-7-oxatetracyclo[6.4.0.02,6.04,9]dodec-11-en-3-one
CID 12727247
6-Oxatricyclo[5.4.0.04,8]undec-10-en-2-one
CID 12779206
11-Bromo-2-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-9-one
CID 22217242
(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 125035172
(1S,3R,4S,7S,8R,10S,11S)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 125036738
(1S,3R,4S,7S,8R,10S,11R)-11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 125036739
(1R,3R,4S,7R,8R,10S)-8-methyl-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 130891461

Frequently Asked Questions

What is the IUPAC name of 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The IUPAC name of 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (CID 23258442) is 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.
What is the SMILES notation for 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The canonical SMILES for 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is [2H]C1C2OC3C4C=CC3C2C(=O)C14.
What is the InChIKey of 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The InChIKey is NXSDNHMBWHSSKO-WFVSFCRTSA-N. The full InChI is InChI=1S/C10H10O2/c11-9-6-3-7-8(9)5-2-1-4(6)10(5)12-7/h1-2,4-8,10H,3H2/i3D.
What are the key properties of 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one has a molecular weight of 163.19 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is sourced from PubChem (CID 23258442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).