3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene

C29H30O — CID 174322564

IUPAC3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene
SMILESC1=C2c3ccc4cc(-c5ccccc5)ccc4c3CCC2CCC1.C1=CCOCC1
InChIInChI=1S/C24H22.C5H8O/c1-2-6-17(7-3-1)19-11-13-22-20(16-19)12-15-23-21-9-5-4-8-18(21)10-14-24(22)23;1-2-4-6-5-3-1/h1-3,6-7,9,11-13,15-16,18H,4-5,8,10,14H2;1-2H,3-5H2
InChIKeyNAYFGQFQPFITFM-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.60
Rot. Bonds1

About 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene

3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene (PubChem CID 174322564) has the molecular formula C29H30O and a molecular weight of 394.56 g/mol. Its IUPAC name is 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene.

Molecular Properties

Compound Name3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene
PubChem CID174322564
Molecular FormulaC29H30O
Molecular Weight394.56 g/mol
Exact Mass394.23
IUPAC Name3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene
SMILESC1=C2c3ccc4cc(-c5ccccc5)ccc4c3CCC2CCC1.C1=CCOCC1
InChIInChI=1S/C24H22.C5H8O/c1-2-6-17(7-3-1)19-11-13-22-20(16-19)12-15-23-21-9-5-4-8-18(21)10-14-24(22)23;1-2-4-6-5-3-1/h1-3,6-7,9,11-13,15-16,18H,4-5,8,10,14H2;1-2H,3-5H2
InChIKeyNAYFGQFQPFITFM-UHFFFAOYSA-N
XLogP7.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 102362989
2-naphthalen-2-yl-7-(4-naphthalen-2-ylphenyl)-9-phenylphenanthrene
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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene?
The IUPAC name of 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene (CID 174322564) is 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene.
What is the SMILES notation for 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene?
The canonical SMILES for 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene is C1=C2c3ccc4cc(-c5ccccc5)ccc4c3CCC2CCC1.C1=CCOCC1.
What is the InChIKey of 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene?
The InChIKey is NAYFGQFQPFITFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22.C5H8O/c1-2-6-17(7-3-1)19-11-13-22-20(16-19)12-15-23-21-9-5-4-8-18(21)10-14-24(22)23;1-2-4-6-5-3-1/h1-3,6-7,9,11-13,15-16,18H,4-5,8,10,14H2;1-2H,3-5H2.
What are the key properties of 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene?
3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene has a molecular weight of 394.56 g/mol, XLogP of 7.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-pyran;8-phenyl-1,2,3,11,12,12a-hexahydrochrysene is sourced from PubChem (CID 174322564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).