(4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one

C26H22O2 — CID 95565697

IUPAC(4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one
SMILESO=C1C=C[C@]2(CCO2)[C@H]2CC3=C(C[C@@H]12)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C26H22O2/c27-23-9-10-26(11-12-28-26)22-14-20-19(13-21(22)23)24-15-5-1-3-7-17(15)25(20)18-8-4-2-6-16(18)24/h1-10,21-22,24-25H,11-14H2/t21-,22+,24?,25?,26+/m1/s1
InChIKeySIZGVHJUKQTSOI-NSCDMFKISA-N
MW366.46 g/mol
LogP4.90
Rot. Bonds

About (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one

(4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one (PubChem CID 95565697) has the molecular formula C26H22O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one.

Molecular Properties

Compound Name(4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one
PubChem CID95565697
Molecular FormulaC26H22O2
Molecular Weight366.46 g/mol
Exact Mass366.16
IUPAC Name(4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one
SMILESO=C1C=C[C@]2(CCO2)[C@H]2CC3=C(C[C@@H]12)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C26H22O2/c27-23-9-10-26(11-12-28-26)22-14-20-19(13-21(22)23)24-15-5-1-3-7-17(15)25(20)18-8-4-2-6-16(18)24/h1-10,21-22,24-25H,11-14H2/t21-,22+,24?,25?,26+/m1/s1
InChIKeySIZGVHJUKQTSOI-NSCDMFKISA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one?
The IUPAC name of (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one (CID 95565697) is (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one.
What is the SMILES notation for (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one?
The canonical SMILES for (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one is O=C1C=C[C@]2(CCO2)[C@H]2CC3=C(C[C@@H]12)C1c2ccccc2C3c2ccccc21.
What is the InChIKey of (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one?
The InChIKey is SIZGVHJUKQTSOI-NSCDMFKISA-N. The full InChI is InChI=1S/C26H22O2/c27-23-9-10-26(11-12-28-26)22-14-20-19(13-21(22)23)24-15-5-1-3-7-17(15)25(20)18-8-4-2-6-16(18)24/h1-10,21-22,24-25H,11-14H2/t21-,22+,24?,25?,26+/m1/s1.
What are the key properties of (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one?
(4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one has a molecular weight of 366.46 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R,9S)-spiro[hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2(11),6,13,15,17,19,21,23-octaene-8,2'-oxetane]-5-one is sourced from PubChem (CID 95565697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).