(1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]

C12H14O — CID 124710793

IUPAC(1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]
SMILESC1[C@@H]2[C@H]3[C@H]4C[C@H]5[C@@H]3[C@H]2[C@@]2(CO2)[C@@H]5[C@@H]14
InChIInChI=1S/C12H14O/c1-4-5-2-6-8(4)9-7(1)10(5)12(3-13-12)11(6)9/h4-11H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m0/s1
InChIKeyZYGOBDOCEWVODD-PPZATREBSA-N
MW174.24 g/mol
LogP1.53
Rot. Bonds

About (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]

(1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane] (PubChem CID 124710793) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane].

Molecular Properties

Compound Name(1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]
PubChem CID124710793
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]
SMILESC1[C@@H]2[C@H]3[C@H]4C[C@H]5[C@@H]3[C@H]2[C@@]2(CO2)[C@@H]5[C@@H]14
InChIInChI=1S/C12H14O/c1-4-5-2-6-8(4)9-7(1)10(5)12(3-13-12)11(6)9/h4-11H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m0/s1
InChIKeyZYGOBDOCEWVODD-PPZATREBSA-N
XLogP1.53
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]?
The IUPAC name of (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane] (CID 124710793) is (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane].
What is the SMILES notation for (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]?
The canonical SMILES for (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane] is C1[C@@H]2[C@H]3[C@H]4C[C@H]5[C@@H]3[C@H]2[C@@]2(CO2)[C@@H]5[C@@H]14.
What is the InChIKey of (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]?
The InChIKey is ZYGOBDOCEWVODD-PPZATREBSA-N. The full InChI is InChI=1S/C12H14O/c1-4-5-2-6-8(4)9-7(1)10(5)12(3-13-12)11(6)9/h4-11H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m0/s1.
What are the key properties of (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]?
(1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane] has a molecular weight of 174.24 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,2'R,3'S,5'S,6'S,7'S,9'R,10'S)-spiro[oxirane-2,8'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane] is sourced from PubChem (CID 124710793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).