(1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one

C21H24O — CID 125036517

IUPAC(1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one
SMILESO=C1C=C[C@H]2C=C[C@H]1[C@@H]1[C@H]2C2=C([C@H]3CC[C@H]2C3)C12CCCC2
InChIInChI=1S/C21H24O/c22-16-8-6-12-5-7-15(16)20-17(12)18-13-3-4-14(11-13)19(18)21(20)9-1-2-10-21/h5-8,12-15,17,20H,1-4,9-11H2/t12-,13+,14+,15-,17-,20-/m1/s1
InChIKeyWVHARIACSCLREL-URVWZVLASA-N
MW292.42 g/mol
LogP4.46
Rot. Bonds

About (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one

(1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one (PubChem CID 125036517) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one.

Molecular Properties

Compound Name(1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one
PubChem CID125036517
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name(1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one
SMILESO=C1C=C[C@H]2C=C[C@H]1[C@@H]1[C@H]2C2=C([C@H]3CC[C@H]2C3)C12CCCC2
InChIInChI=1S/C21H24O/c22-16-8-6-12-5-7-15(16)20-17(12)18-13-3-4-14(11-13)19(18)21(20)9-1-2-10-21/h5-8,12-15,17,20H,1-4,9-11H2/t12-,13+,14+,15-,17-,20-/m1/s1
InChIKeyWVHARIACSCLREL-URVWZVLASA-N
XLogP4.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one?
The IUPAC name of (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one (CID 125036517) is (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one.
What is the SMILES notation for (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one?
The canonical SMILES for (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one is O=C1C=C[C@H]2C=C[C@H]1[C@@H]1[C@H]2C2=C([C@H]3CC[C@H]2C3)C12CCCC2.
What is the InChIKey of (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one?
The InChIKey is WVHARIACSCLREL-URVWZVLASA-N. The full InChI is InChI=1S/C21H24O/c22-16-8-6-12-5-7-15(16)20-17(12)18-13-3-4-14(11-13)19(18)21(20)9-1-2-10-21/h5-8,12-15,17,20H,1-4,9-11H2/t12-,13+,14+,15-,17-,20-/m1/s1.
What are the key properties of (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one?
(1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one has a molecular weight of 292.42 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,4'S,7'S,10'S,11'S)-spiro[cyclopentane-1,9'-pentacyclo[9.3.2.14,7.02,10.03,8]heptadeca-3(8),13,15-triene]-12'-one is sourced from PubChem (CID 125036517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).