(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

C10H10O2 — CID 125035172

IUPAC(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]4[C@@H]3O[C@@H]2C[C@H]14
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/t4-,5-,6-,7+,8+,10-/m0/s1
InChIKeyNXSDNHMBWHSSKO-JEYRGSDZSA-N
MW162.19 g/mol
LogP0.77
Rot. Bonds

About (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (PubChem CID 125035172) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.

Molecular Properties

Compound Name(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
PubChem CID125035172
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESO=C1[C@@H]2[C@@H]3C=C[C@@H]4[C@@H]3O[C@@H]2C[C@H]14
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/t4-,5-,6-,7+,8+,10-/m0/s1
InChIKeyNXSDNHMBWHSSKO-JEYRGSDZSA-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 ≤ 500162.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one with MolForge

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Launch Full Analysis

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-Deuterio-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
CID 23258442
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,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 (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The IUPAC name of (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (CID 125035172) is (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.
What is the SMILES notation for (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The canonical SMILES for (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is O=C1[C@@H]2[C@@H]3C=C[C@@H]4[C@@H]3O[C@@H]2C[C@H]14.
What is the InChIKey of (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The InChIKey is NXSDNHMBWHSSKO-JEYRGSDZSA-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/t4-,5-,6-,7+,8+,10-/m0/s1.
What are the key properties of (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
(1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one has a molecular weight of 162.19 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 (1S,3R,4S,7S,8S,10R)-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is sourced from PubChem (CID 125035172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).