(1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene

C26H20O — CID 177491347

IUPAC(1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene
SMILESC=C1C(=C)[C@H]2[C@@H]1[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H20O/c1-17-18(2)24-23(17)25(19-11-5-3-6-12-19)21-15-9-10-16-22(21)26(24,27-25)20-13-7-4-8-14-20/h3-16,23-24H,1-2H2/t23-,24+,25+,26-
InChIKeyQPHHECKFOUFLNV-FATVKVNYSA-N
MW348.44 g/mol
LogP5.58
Rot. Bonds2

About (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene

(1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene (PubChem CID 177491347) has the molecular formula C26H20O and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene
PubChem CID177491347
Molecular FormulaC26H20O
Molecular Weight348.44 g/mol
Exact Mass348.15
IUPAC Name(1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene
SMILESC=C1C(=C)[C@H]2[C@@H]1[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H20O/c1-17-18(2)24-23(17)25(19-11-5-3-6-12-19)21-15-9-10-16-22(21)26(24,27-25)20-13-7-4-8-14-20/h3-16,23-24H,1-2H2/t23-,24+,25+,26-
InChIKeyQPHHECKFOUFLNV-FATVKVNYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene?
The IUPAC name of (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene (CID 177491347) is (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene.
What is the SMILES notation for (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene?
The canonical SMILES for (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene is C=C1C(=C)[C@H]2[C@@H]1[C@@]1(c3ccccc3)O[C@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene?
The InChIKey is QPHHECKFOUFLNV-FATVKVNYSA-N. The full InChI is InChI=1S/C26H20O/c1-17-18(2)24-23(17)25(19-11-5-3-6-12-19)21-15-9-10-16-22(21)26(24,27-25)20-13-7-4-8-14-20/h3-16,23-24H,1-2H2/t23-,24+,25+,26-.
What are the key properties of (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene?
(1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene has a molecular weight of 348.44 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,12S)-10,11-dimethylidene-1,8-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene is sourced from PubChem (CID 177491347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).