[1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium

C25H31O2+ — CID 166444820

IUPAC[1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium
SMILESCC1(C)CCCC2(C)C3=CC(=O)C=CC3C([OH2+])(/C=C/c3ccccc3)CC12
InChIInChI=1S/C25H30O2/c1-23(2)13-7-14-24(3)21-16-19(26)10-11-20(21)25(27,17-22(23)24)15-12-18-8-5-4-6-9-18/h4-6,8-12,15-16,20,22,27H,7,13-14,17H2,1-3H3/p+1/b15-12+
InChIKeyCKAMZOSLJRQDJK-NTCAYCPXSA-O
MW363.52 g/mol
LogP5.08
Rot. Bonds2

About [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium

[1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium (PubChem CID 166444820) has the molecular formula C25H31O2+ and a molecular weight of 363.52 g/mol. Its IUPAC name is [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium.

Molecular Properties

Compound Name[1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium
PubChem CID166444820
Molecular FormulaC25H31O2+
Molecular Weight363.52 g/mol
Exact Mass363.23
IUPAC Name[1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium
SMILESCC1(C)CCCC2(C)C3=CC(=O)C=CC3C([OH2+])(/C=C/c3ccccc3)CC12
InChIInChI=1S/C25H30O2/c1-23(2)13-7-14-24(3)21-16-19(26)10-11-20(21)25(27,17-22(23)24)15-12-18-8-5-4-6-9-18/h4-6,8-12,15-16,20,22,27H,7,13-14,17H2,1-3H3/p+1/b15-12+
InChIKeyCKAMZOSLJRQDJK-NTCAYCPXSA-O
XLogP5.08
TPSA39.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium?
The IUPAC name of [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium (CID 166444820) is [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium.
What is the SMILES notation for [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium?
The canonical SMILES for [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium is CC1(C)CCCC2(C)C3=CC(=O)C=CC3C([OH2+])(/C=C/c3ccccc3)CC12.
What is the InChIKey of [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium?
The InChIKey is CKAMZOSLJRQDJK-NTCAYCPXSA-O. The full InChI is InChI=1S/C25H30O2/c1-23(2)13-7-14-24(3)21-16-19(26)10-11-20(21)25(27,17-22(23)24)15-12-18-8-5-4-6-9-18/h4-6,8-12,15-16,20,22,27H,7,13-14,17H2,1-3H3/p+1/b15-12+.
What are the key properties of [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium?
[1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium has a molecular weight of 363.52 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium is sourced from PubChem (CID 166444820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).